Cs10(Mo2N5)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685609 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Cs10(Mo2N5)3

MP-ID

mp-685609

Elements

Sites

Density

4.8943

g/cm³

Volume

1,435.03

Å³

Cell a

12.1854

Cell b

12.1854

Cell c

12.1854

α Angle

65.60

β Angle

65.60

γ Angle

65.60

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Yes

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
9.92	8.9204	4.9	(0,1,1)
9.92	8.9203	9.7	(1,1,0)
13.41	6.6010	12.1	(1,0,-1)
13.41	6.6010	6.0	(0,1,-1)
14.64	6.0502	2.2	(2,1,1)
14.64	6.0502	4.3	(1,2,1)
18.67	4.7536	2.2	(2,2,2)
19.91	4.4602	1.4	(2,2,0)
20.79	4.2726	4.2	(2,0,-1)
20.79	4.2726	4.2	(2,-1,0)
20.79	4.2726	4.2	(1,0,-2)
20.79	4.2726	4.2	(1,-2,0)
20.79	4.2726	8.4	(0,2,-1)
23.06	3.8575	3.8	(3,2,1)
23.06	3.8575	1.9	(2,3,1)
23.34	3.8111	2.3	(2,-1,-1)
23.34	3.8111	2.3	(1,1,-2)
23.34	3.8111	2.3	(1,-2,1)
24.08	3.6957	11.6	(3,1,0)
24.08	3.6956	5.8	(0,1,3)
24.08	3.6956	5.8	(0,3,1)
24.08	3.6956	11.6	(1,3,0)
25.87	3.4446	2.9	(0,3,2)
25.87	3.4446	1.4	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.58361

eV/atom

Energy/atom

-7.01032

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1918

eV/atom

Volume/atom

23.15

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

N · 0.484

Element Family

Metalloid-Nonmetal

Solute Fraction

0.516

Interstitial Fraction

0.484

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5973

J/mol·K

Ω Parameter

0.1975

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9899

smaller = more stable mixing

VEC

3.903

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.969

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9413

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

N-rich Multi-Component

Matrix Element

N · 0.484

Related Tasks

Related computation task IDs (2)

aaacbyop aaagaltk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685609

Reference Citation

The crystal structure and related material properties of Cs10(Mo2N5)3 were obtained from the Materials Project database (MP-ID: mp-685609, 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_Cs10(Mo2N5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.18541532
_cell_length_b   12.18538167
_cell_length_c   12.18538195
_cell_angle_alpha   65.60051288
_cell_angle_beta   65.60094885
_cell_angle_gamma   65.60093277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs10(Mo2N5)3
_chemical_formula_sum   'Cs20 Mo12 N30'
_cell_volume   1435.03021094
_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
  Cs  Cs0  1  0.44338503  0.55721663  0.17542052  1.0
  Cs  Cs1  1  0.17543382  0.44337327  0.55724092  1.0
  Cs  Cs2  1  0.55719650  0.17543055  0.44342234  1.0
  Cs  Cs3  1  0.25000449  0.42331390  0.07666973  1.0
  Cs  Cs4  1  0.07668985  0.24999147  0.42332660  1.0
  Cs  Cs5  1  0.42329428  0.07670474  0.25000335  1.0
  Cs  Cs6  1  0.05663082  0.32456926  0.94275753  1.0
  Cs  Cs7  1  0.94279107  0.05661115  0.32457721  1.0
  Cs  Cs8  1  0.32456841  0.94279819  0.05657733  1.0
  Cs  Cs9  1  0.00004052  -0.00000217  -0.00003887  1.0
  Cs  Cs10  1  0.67542723  0.05723372  0.94336320  1.0
  Cs  Cs11  1  0.05722716  0.94339543  0.67543690  1.0
  Cs  Cs12  1  0.94341934  0.67542447  0.05719357  1.0
  Cs  Cs13  1  0.57666903  0.92332687  0.75000540  1.0
  Cs  Cs14  1  0.92331434  0.74999000  0.57670381  1.0
  Cs  Cs15  1  0.75000449  0.57669308  0.92329224  1.0
  Cs  Cs16  1  0.44275946  0.82457083  0.55663765  1.0
  Cs  Cs17  1  0.82457617  0.55658649  0.44280492  1.0
  Cs  Cs18  1  0.55659776  0.44278091  0.82456448  1.0
  Cs  Cs19  1  0.49996625  0.49999086  0.50004329  1.0
  Mo  Mo20  1  0.25449211  0.79433321  0.39959657  1.0
  Mo  Mo21  1  0.79432126  0.39958263  0.25449880  1.0
  Mo  Mo22  1  0.39958515  0.25449880  0.79432039  1.0
  Mo  Mo23  1  0.70568568  0.24551056  0.10039937  1.0
  Mo  Mo24  1  0.89959410  0.29431504  0.75449837  1.0
  Mo  Mo25  1  0.24549896  0.10041743  0.70567813  1.0
  Mo  Mo26  1  0.75448810  0.89960108  0.29432819  1.0
  Mo  Mo27  1  0.10041845  0.70566136  0.24550119  1.0
  Mo  Mo28  1  0.29433403  0.75450285  0.89956892  1.0
  Mo  Mo29  1  0.60041148  0.74550084  0.20566678  1.0
  Mo  Mo30  1  0.20567248  0.60041248  0.74550612  1.0
  Mo  Mo31  1  0.74550211  0.20568401  0.60041278  1.0
  N  N32  1  0.42903889  0.76460885  0.30543131  1.0
  N  N33  1  0.30542048  0.42904034  0.76461200  1.0
  N  N34  1  0.76460371  0.30543811  0.42904494  1.0
  N  N35  1  0.10794583  0.54581111  0.31009162  1.0
  N  N36  1  0.25000070  0.67109432  0.82890185  1.0
  N  N37  1  0.54583033  0.31008230  0.10793392  1.0
  N  N38  1  0.95417482  0.39205486  0.18991941  1.0
  N  N39  1  0.82890739  0.24998975  0.67110585  1.0
  N  N40  1  0.31008835  0.10794168  0.54583740  1.0
  N  N41  1  0.39205593  0.18991835  0.95416526  1.0
  N  N42  1  0.67109045  0.82890034  0.25000925  1.0
  N  N43  1  0.18990003  0.95418150  0.39206672  1.0
  N  N44  1  0.80544340  0.26460443  0.92903089  1.0
  N  N45  1  0.07096172  0.19457191  0.73538818  1.0
  N  N46  1  0.73539445  0.07097550  0.19455153  1.0
  N  N47  1  0.26461194  0.92905094  0.80541711  1.0
  N  N48  1  0.92904170  0.80542877  0.26460618  1.0
  N  N49  1  0.19458841  0.73539073  0.07093922  1.0
  N  N50  1  0.81007294  0.04582946  0.60795429  1.0
  N  N51  1  0.32889728  0.17109342  0.75000793  1.0
  N  N52  1  0.60793692  0.81009683  0.04581276  1.0
  N  N53  1  0.68991601  0.89205386  0.45418957  1.0
  N  N54  1  0.17109968  0.74999142  0.32891315  1.0
  N  N55  1  0.04583428  0.60793813  0.81008732  1.0
  N  N56  1  0.45417038  0.68991501  0.89205181  1.0
  N  N57  1  0.75000153  0.32889919  0.17109682  1.0
  N  N58  1  0.89206400  0.45416490  0.68991335  1.0
  N  N59  1  0.23538473  0.69457240  0.57097113  1.0
  N  N60  1  0.69456689  0.57094904  0.23539630  1.0
  N  N61  1  0.57095693  0.23539459  0.69457320  1.0

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