Rb4(Mo7Se8)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-580799 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Rb4(Mo7Se8)3

MP-ID

mp-580799

Elements

Sites

Density

5.8199

g/cm³

Volume

2,426.19

Å³

Cell a

29.9946

Cell b

29.9946

Cell c

29.9946

α Angle

18.71

β Angle

18.71

γ Angle

18.71

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.00	9.8205	5.0	(3,3,3)
10.52	8.4067	57.7	(1,0,0)
10.67	8.2949	41.8	(1,1,0)
11.22	7.8885	100.0	(2,1,1)
11.61	7.6201	36.1	(2,2,1)
15.22	5.8211	1.8	(4,4,3)
16.74	5.2959	1.7	(4,4,5)
16.74	5.2959	3.3	(5,4,4)
17.54	5.0565	2.0	(5,5,4)
18.19	4.8757	2.7	(1,0,-1)
18.19	4.8757	1.3	(0,1,-1)
19.20	4.6229	4.0	(6,5,5)
20.06	4.4273	2.3	(6,6,5)
21.42	4.1475	1.9	(2,2,0)
21.64	4.1070	2.6	(3,1,1)
26.57	3.3547	2.3	(6,6,4)
27.21	3.2777	3.2	(7,5,5)
27.21	3.2777	1.6	(5,7,5)
27.97	3.1898	2.5	(2,0,-1)
28.01	3.1860	29.6	(8,7,6)
28.03	3.1836	3.4	(2,1,-1)
28.25	3.1591	12.7	(3,1,0)
28.41	3.1411	9.2	(3,2,0)
28.55	3.1266	1.7	(7,7,5)

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Energy Properties

Formation Energy/atom

-0.87406

eV/atom

Energy/atom

-7.31453

eV/atom

Energy above Hull

0.0147

eV/atom

Uncorrected Energy

-7.0833

eV/atom

Volume/atom

24.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.490

Element Family

Metalloid-Nonmetal

Solute Fraction

0.510

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9173

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6261

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4630

smaller = more stable mixing

VEC

4.612

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8349

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.523

Family

Se-rich Multi-Component

Matrix Element

Se · 0.490

Related Tasks

Related computation task IDs (1)

aaabhbel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-580799

Reference Citation

The crystal structure and related material properties of Rb4(Mo7Se8)3 were obtained from the Materials Project database (MP-ID: mp-580799, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Rb4(Mo7Se8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   29.99462683
_cell_length_b   29.99462662
_cell_length_c   29.99462749
_cell_angle_alpha   18.71025953
_cell_angle_beta   18.71026075
_cell_angle_gamma   18.71026054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4(Mo7Se8)3
_chemical_formula_sum   'Rb8 Mo42 Se48'
_cell_volume   2426.18647999
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  0.34304585  0.34304585  0.34304585  1.0
  Rb  Rb1  1  0.10702006  0.10702006  0.10702006  1.0
  Rb  Rb2  1  0.46721713  0.46721713  0.46721713  1.0
  Rb  Rb3  1  0.89297994  0.89297994  0.89297994  1.0
  Rb  Rb4  1  0.41299671  0.41299671  0.41299671  1.0
  Rb  Rb5  1  0.58700329  0.58700329  0.58700329  1.0
  Rb  Rb6  1  0.65695415  0.65695415  0.65695415  1.0
  Rb  Rb7  1  0.53278287  0.53278287  0.53278287  1.0
  Mo  Mo8  1  0.15377625  0.02891198  0.34224589  1.0
  Mo  Mo9  1  0.20571087  0.01757450  0.89346159  1.0
  Mo  Mo10  1  0.15382786  0.97202638  0.83642820  1.0
  Mo  Mo11  1  0.20774146  0.07846863  0.39328313  1.0
  Mo  Mo12  1  0.73124170  0.59784275  0.91473908  1.0
  Mo  Mo13  1  0.86861710  0.55433909  0.74296303  1.0
  Mo  Mo14  1  0.64905661  0.96588801  0.78223331  1.0
  Mo  Mo15  1  0.96588801  0.78223331  0.64905661  1.0
  Mo  Mo16  1  0.79225854  0.92153137  0.60671687  1.0
  Mo  Mo17  1  0.02797362  0.16357180  0.84617214  1.0
  Mo  Mo18  1  0.39328313  0.20774146  0.07846863  1.0
  Mo  Mo19  1  0.92153137  0.60671687  0.79225854  1.0
  Mo  Mo20  1  0.55433909  0.74296303  0.86861710  1.0
  Mo  Mo21  1  0.59784275  0.91473908  0.73124170  1.0
  Mo  Mo22  1  0.13138290  0.44566091  0.25703697  1.0
  Mo  Mo23  1  0.98242550  0.10653841  0.79428913  1.0
  Mo  Mo24  1  0.74296303  0.86861710  0.55433909  1.0
  Mo  Mo25  1  0.91473908  0.73124170  0.59784275  1.0
  Mo  Mo26  1  0.65775411  0.84622375  0.97108802  1.0
  Mo  Mo27  1  0.84622375  0.97108802  0.65775411  1.0
  Mo  Mo28  1  0.79428913  0.98242550  0.10653841  1.0
  Mo  Mo29  1  0.97108802  0.65775411  0.84622375  1.0
  Mo  Mo30  1  0.07846863  0.39328313  0.20774146  1.0
  Mo  Mo31  1  0.25703697  0.13138290  0.44566091  1.0
  Mo  Mo32  1  0.97202638  0.83642820  0.15382786  1.0
  Mo  Mo33  1  0.02891198  0.34224589  0.15377625  1.0
  Mo  Mo34  1  0.34224589  0.15377625  0.02891198  1.0
  Mo  Mo35  1  0.89346159  0.20571087  0.01757450  1.0
  Mo  Mo36  1  0.78223331  0.64905661  0.96588801  1.0
  Mo  Mo37  1  0.08526092  0.26875830  0.40215725  1.0
  Mo  Mo38  1  0.26875830  0.40215725  0.08526092  1.0
  Mo  Mo39  1  0.44566091  0.25703697  0.13138290  1.0
  Mo  Mo40  1  0.60671687  0.79225854  0.92153137  1.0
  Mo  Mo41  1  0.35094339  0.03411199  0.21776669  1.0
  Mo  Mo42  1  0.21776669  0.35094339  0.03411199  1.0
  Mo  Mo43  1  0.10653841  0.79428913  0.98242550  1.0
  Mo  Mo44  1  0.03411199  0.21776669  0.35094339  1.0
  Mo  Mo45  1  0.16357180  0.84617214  0.02797362  1.0
  Mo  Mo46  1  0.40215725  0.08526092  0.26875830  1.0
  Mo  Mo47  1  0.01757450  0.89346159  0.20571087  1.0
  Mo  Mo48  1  0.83642820  0.15382786  0.97202638  1.0
  Mo  Mo49  1  0.84617214  0.02797362  0.16357180  1.0
  Se  Se50  1  0.26460326  0.51871756  0.89623790  1.0
  Se  Se51  1  0.30094445  0.30094445  0.30094445  1.0
  Se  Se52  1  0.67343983  0.29127405  0.92521460  1.0
  Se  Se53  1  0.10376210  0.73539674  0.48128244  1.0
  Se  Se54  1  0.89623790  0.26460326  0.51871756  1.0
  Se  Se55  1  0.32656017  0.70872595  0.07478540  1.0
  Se  Se56  1  0.56531930  0.94821155  0.31480785  1.0
  Se  Se57  1  0.57748989  0.21823634  0.96122899  1.0
  Se  Se58  1  0.42251011  0.78176366  0.03877101  1.0
  Se  Se59  1  0.84874241  0.21583594  0.46604860  1.0
  Se  Se60  1  0.31480785  0.56531930  0.94821155  1.0
  Se  Se61  1  0.72090855  0.33704153  0.98207729  1.0
  Se  Se62  1  0.52596737  0.16628356  0.90981361  1.0
  Se  Se63  1  0.78176366  0.03877101  0.42251011  1.0
  Se  Se64  1  0.92521460  0.67343983  0.29127405  1.0
  Se  Se65  1  0.21583594  0.46604860  0.84874241  1.0
  Se  Se66  1  0.68519215  0.43468070  0.05178845  1.0
  Se  Se67  1  0.53395140  0.15125759  0.78416406  1.0
  Se  Se68  1  0.96122899  0.57748989  0.21823634  1.0
  Se  Se69  1  0.84797241  0.84797241  0.84797241  1.0
  Se  Se70  1  0.47403263  0.83371644  0.09018639  1.0
  Se  Se71  1  0.07478540  0.32656017  0.70872595  1.0
  Se  Se72  1  0.03877101  0.42251011  0.78176366  1.0
  Se  Se73  1  0.48128244  0.10376210  0.73539674  1.0
  Se  Se74  1  0.93813267  0.93813267  0.93813267  1.0
  Se  Se75  1  0.73539674  0.48128244  0.10376210  1.0
  Se  Se76  1  0.69905555  0.69905555  0.69905555  1.0
  Se  Se77  1  0.01792271  0.27909145  0.66295847  1.0
  Se  Se78  1  0.15125759  0.78416406  0.53395140  1.0
  Se  Se79  1  0.06186733  0.06186733  0.06186733  1.0
  Se  Se80  1  0.83371644  0.09018639  0.47403263  1.0
  Se  Se81  1  0.94821155  0.31480785  0.56531930  1.0
  Se  Se82  1  0.15202759  0.15202759  0.15202759  1.0
  Se  Se83  1  0.98207729  0.72090855  0.33704153  1.0
  Se  Se84  1  0.90981361  0.52596737  0.16628356  1.0
  Se  Se85  1  0.51871756  0.89623790  0.26460326  1.0
  Se  Se86  1  0.27909145  0.66295847  0.01792271  1.0
  Se  Se87  1  0.66295847  0.01792271  0.27909145  1.0
  Se  Se88  1  0.29127405  0.92521460  0.67343983  1.0
  Se  Se89  1  0.46604860  0.84874241  0.21583594  1.0
  Se  Se90  1  0.05178845  0.68519215  0.43468070  1.0
  Se  Se91  1  0.70872595  0.07478540  0.32656017  1.0
  Se  Se92  1  0.09018639  0.47403263  0.83371644  1.0
  Se  Se93  1  0.33704153  0.98207729  0.72090855  1.0
  Se  Se94  1  0.43468070  0.05178845  0.68519215  1.0
  Se  Se95  1  0.78416406  0.53395140  0.15125759  1.0
  Se  Se96  1  0.16628356  0.90981361  0.52596737  1.0
  Se  Se97  1  0.21823634  0.96122899  0.57748989  1.0

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