Cs3Mo6(P5O19)2

High-Entropy Materials HEA

MP-ID: mp-622048 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cs3Mo6(P5O19)2

MP-ID

mp-622048

Elements

Sites

Density

3.5321

g/cm³

Volume

889.51

Å³

Cell a

6.5618

Cell b

9.6940

Cell c

14.5501

α Angle

89.87

β Angle

91.18

γ Angle

105.99

Space Group

P-1

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
6.08	14.5470	3.9	(0,0,1)
9.49	9.3187	3.7	(0,1,0)
11.29	7.8344	43.1	(0,1,1)
12.17	7.2735	30.7	(0,0,2)
14.04	6.3064	4.2	(1,0,0)
14.63	6.0543	15.3	(1,-1,0)
15.43	5.7434	9.5	(0,1,-2)
15.43	5.7428	7.7	(1,0,1)
15.76	5.6248	24.6	(1,-1,-1)
18.30	4.8490	7.8	(0,0,3)
18.43	4.8144	5.1	(1,0,-2)
18.81	4.7167	4.0	(1,0,2)
18.91	4.6941	21.4	(1,-1,-2)
19.04	4.6606	18.9	(1,1,0)
19.05	4.6593	2.8	(0,2,0)
19.24	4.6134	3.9	(1,-1,2)
19.90	4.4606	44.8	(1,1,-1)
19.99	4.4418	17.2	(0,2,-1)
20.03	4.4328	1.8	(0,2,1)
20.62	4.3076	20.8	(0,1,-3)
20.68	4.2954	51.6	(0,1,3)
21.18	4.1949	53.4	(1,-2,-1)
21.31	4.1693	5.2	(1,-2,1)
22.48	3.9549	37.7	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.52592

eV/atom

Energy/atom

-7.96407

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

eV/atom

Volume/atom

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.175

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0447

J/mol·K

Ω Parameter

5.5029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7567

smaller = more stable mixing

VEC

4.228

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.604

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6980

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedzll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-622048

Reference Citation

The crystal structure and related material properties of Cs3Mo6(P5O19)2 were obtained from the Materials Project database (MP-ID: mp-622048, 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

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Raw CIF Data

# generated using pymatgen
data_Cs3Mo6(P5O19)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56180000
_cell_length_b   9.69398262
_cell_length_c   14.55011904
_cell_angle_alpha   89.86628158
_cell_angle_beta   91.17809429
_cell_angle_gamma   105.99436339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Mo6(P5O19)2
_chemical_formula_sum   'Cs3 Mo6 P10 O38'
_cell_volume   889.51082425
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Cs  Cs1  1  0.04162500  0.37344800  0.28349000  1.0
  Cs  Cs2  1  0.95837500  0.62655200  0.71651000  1.0
  Mo  Mo3  1  0.73443500  0.66593900  0.38845800  1.0
  Mo  Mo4  1  0.71608500  0.63190900  0.13507200  1.0
  Mo  Mo5  1  0.61975000  0.96005900  0.75004000  1.0
  Mo  Mo6  1  0.38025000  0.03994100  0.24996000  1.0
  Mo  Mo7  1  0.26556500  0.33406100  0.61154200  1.0
  Mo  Mo8  1  0.28391500  0.36809100  0.86492800  1.0
  P  P9  1  0.71450400  0.23656200  0.58889900  1.0
  P  P10  1  0.49177000  0.70450000  0.57559300  1.0
  P  P11  1  0.28549600  0.76343800  0.41110100  1.0
  P  P12  1  0.84346100  0.95339300  0.25176300  1.0
  P  P13  1  0.51092500  0.28111000  0.06058000  1.0
  P  P14  1  0.15653900  0.04660700  0.74823700  1.0
  P  P15  1  0.50823000  0.29550000  0.42440700  1.0
  P  P16  1  0.26051000  0.71816000  0.11280400  1.0
  P  P17  1  0.73949000  0.28184000  0.88719600  1.0
  P  P18  1  0.48907500  0.71889000  0.93942000  1.0
  O  O19  1  0.65278700  0.41047600  0.11066700  1.0
  O  O20  1  0.33772500  0.77425600  0.01041900  1.0
  O  O21  1  0.63718900  0.20154900  0.48125900  1.0
  O  O22  1  0.25862900  0.39580400  0.73643600  1.0
  O  O23  1  0.58471500  0.33298300  0.62752400  1.0
  O  O24  1  0.97521800  0.36418500  0.89701100  1.0
  O  O25  1  0.07037000  0.05467800  0.24249400  1.0
  O  O26  1  0.38836300  0.61424800  0.14388600  1.0
  O  O27  1  0.30013100  0.94431900  0.74977000  1.0
  O  O28  1  0.17468700  0.12718600  0.65525300  1.0
  O  O29  1  0.05488100  0.67430800  0.41243000  1.0
  O  O30  1  0.66829500  0.68646300  0.99790100  1.0
  O  O31  1  0.57829500  0.84577100  0.87738300  1.0
  O  O32  1  0.41528500  0.66701700  0.37247600  1.0
  O  O33  1  0.02478200  0.63581500  0.10298900  1.0
  O  O34  1  0.66227500  0.22574400  0.98958100  1.0
  O  O35  1  0.65513100  0.44874700  0.42475200  1.0
  O  O36  1  0.32478000  0.91115500  0.36825200  1.0
  O  O37  1  0.42170500  0.15422900  0.12261700  1.0
  O  O38  1  0.29374500  0.85122400  0.17049800  1.0
  O  O39  1  0.74137100  0.60419600  0.26356400  1.0
  O  O40  1  0.34486900  0.55125300  0.57524800  1.0
  O  O41  1  0.67522000  0.08884500  0.63174800  1.0
  O  O42  1  0.53532100  0.76530900  0.67220700  1.0
  O  O43  1  0.70177900  0.71602000  0.52540300  1.0
  O  O44  1  0.21117300  0.14812700  0.83241100  1.0
  O  O45  1  0.34721300  0.58952400  0.88933300  1.0
  O  O46  1  0.29822100  0.28398000  0.47459700  1.0
  O  O47  1  0.46467900  0.23469100  0.32779300  1.0
  O  O48  1  0.82531300  0.87281400  0.34474700  1.0
  O  O49  1  0.69986900  0.05568100  0.25023000  1.0
  O  O50  1  0.78882700  0.85187300  0.16758900  1.0
  O  O51  1  0.70625500  0.14877600  0.82950200  1.0
  O  O52  1  0.92963000  0.94532200  0.75750600  1.0
  O  O53  1  0.33170500  0.31353700  0.00209900  1.0
  O  O54  1  0.94511900  0.32569200  0.58757000  1.0
  O  O55  1  0.61163700  0.38575200  0.85611400  1.0
  O  O56  1  0.36281100  0.79845100  0.51874100  1.0

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