Cr2(PS4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778446 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Cr2(PS4)3

MP-ID

mp-778446

Elements

Sites

Density

1.9462

g/cm³

Volume

1,985.22

Å³

Cell a

11.6252

Cell b

9.8235

Cell c

19.2628

α Angle

64.48

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.98	8.8652	5.5	(0,1,0)
10.18	8.6919	12.0	(0,0,2)
10.76	8.2257	1.3	(0,1,2)
12.56	7.0494	100.0	(1,1,0)
12.72	6.9613	7.8	(1,0,2)
13.19	6.7148	4.6	(1,1,2)
15.09	5.8699	1.2	(1,1,-1)
15.24	5.8126	31.3	(2,0,0)
16.08	5.5126	3.3	(2,0,1)
16.13	5.4937	1.5	(1,1,3)
17.09	5.1888	2.9	(0,1,-2)
17.10	5.1861	1.8	(1,0,3)
17.75	4.9975	10.7	(2,1,1)
18.13	4.8929	2.1	(0,2,2)
18.25	4.8609	1.9	(2,1,0)
18.46	4.8053	1.5	(0,1,4)
18.69	4.7470	1.4	(2,1,2)
18.73	4.7383	1.9	(1,1,-2)
20.03	4.4326	1.3	(0,2,0)
20.90	4.2512	3.6	(2,1,3)
21.61	4.1129	1.7	(0,2,4)
21.66	4.1038	7.5	(2,0,3)
21.83	4.0708	3.7	(1,0,4)
22.94	3.8774	4.0	(1,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.55365

eV/atom

Energy/atom

-5.56549

eV/atom

Energy above Hull

0.1028

eV/atom

Uncorrected Energy

-5.2104

eV/atom

Volume/atom

29.19

Å³

c/a Ratio

1.6570

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0098

μB

Mag. Ordering

AFM

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

S · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.5901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3083

smaller = more stable mixing

VEC

5.824

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.643

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

Interstitial Alloy

Matrix Element

S · 0.706

Related Tasks

Related computation task IDs (2)

aaabzldo aaacyark

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778446

Reference Citation

The crystal structure and related material properties of Cr2(PS4)3 were obtained from the Materials Project database (MP-ID: mp-778446, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cr2(PS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.62519300
_cell_length_b   9.82345800
_cell_length_c   19.26276614
_cell_angle_alpha   64.48268962
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2(PS4)3
_chemical_formula_sum   'Cr8 P12 S48'
_cell_volume   1985.22098125
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.77785600  0.79101400  0.10111400  1.0
  Cr  Cr1  1  0.26826300  0.21831600  0.21045100  1.0
  Cr  Cr2  1  0.76826300  0.78168400  0.28954900  1.0
  Cr  Cr3  1  0.27785600  0.20898600  0.39888600  1.0
  Cr  Cr4  1  0.72214400  0.79101400  0.60111400  1.0
  Cr  Cr5  1  0.23173700  0.21831600  0.71045100  1.0
  Cr  Cr6  1  0.73173700  0.78168400  0.78954900  1.0
  Cr  Cr7  1  0.22214400  0.20898600  0.89888600  1.0
  P  P8  1  0.23781600  0.22146400  0.05339800  1.0
  P  P9  1  0.69099200  0.06397500  0.13588400  1.0
  P  P10  1  0.86410200  0.51956900  0.25257900  1.0
  P  P11  1  0.36410200  0.48043100  0.24742100  1.0
  P  P12  1  0.19099200  0.93602500  0.36411600  1.0
  P  P13  1  0.73781600  0.77853600  0.44660200  1.0
  P  P14  1  0.26218400  0.22146400  0.55339800  1.0
  P  P15  1  0.80900800  0.06397500  0.63588400  1.0
  P  P16  1  0.63589800  0.51956900  0.75257900  1.0
  P  P17  1  0.13589800  0.48043100  0.74742100  1.0
  P  P18  1  0.30900800  0.93602500  0.86411600  1.0
  P  P19  1  0.76218400  0.77853600  0.94660200  1.0
  S  S20  1  0.67100000  0.66158700  0.04644000  1.0
  S  S21  1  0.12643800  0.09944400  0.01957700  1.0
  S  S22  1  0.62279500  0.95610800  0.07308600  1.0
  S  S23  1  0.15557400  0.34906900  0.09894900  1.0
  S  S24  1  0.68629500  0.28143100  0.08968400  1.0
  S  S25  1  0.94121400  0.64019800  0.14583000  1.0
  S  S26  1  0.35048700  0.09855300  0.14034100  1.0
  S  S27  1  0.43007400  0.37215100  0.18403400  1.0
  S  S28  1  0.85155500  0.94911900  0.16303800  1.0
  S  S29  1  0.37026900  0.69803300  0.20224400  1.0
  S  S30  1  0.69986700  0.62572400  0.22717900  1.0
  S  S31  1  0.61042000  0.94348300  0.24119000  1.0
  S  S32  1  0.11042000  0.05651700  0.25881000  1.0
  S  S33  1  0.19986700  0.37427600  0.27282100  1.0
  S  S34  1  0.87026900  0.30196700  0.29775600  1.0
  S  S35  1  0.93007400  0.62784900  0.31596600  1.0
  S  S36  1  0.35155500  0.05088100  0.33696200  1.0
  S  S37  1  0.44121400  0.35980200  0.35417000  1.0
  S  S38  1  0.85048700  0.90144700  0.35965900  1.0
  S  S39  1  0.18629500  0.71856900  0.41031600  1.0
  S  S40  1  0.65557400  0.65093100  0.40105100  1.0
  S  S41  1  0.12279500  0.04389200  0.42691400  1.0
  S  S42  1  0.17100000  0.33841300  0.45356000  1.0
  S  S43  1  0.62643800  0.90055600  0.48042300  1.0
  S  S44  1  0.37356200  0.09944400  0.51957700  1.0
  S  S45  1  0.82900000  0.66158700  0.54644000  1.0
  S  S46  1  0.87720500  0.95610800  0.57308600  1.0
  S  S47  1  0.34442600  0.34906900  0.59894900  1.0
  S  S48  1  0.81370500  0.28143100  0.58968400  1.0
  S  S49  1  0.14951300  0.09855300  0.64034100  1.0
  S  S50  1  0.55878600  0.64019800  0.64583000  1.0
  S  S51  1  0.64844500  0.94911900  0.66303800  1.0
  S  S52  1  0.06992600  0.37215100  0.68403400  1.0
  S  S53  1  0.12973100  0.69803300  0.70224400  1.0
  S  S54  1  0.80013300  0.62572400  0.72717900  1.0
  S  S55  1  0.88958000  0.94348300  0.74119000  1.0
  S  S56  1  0.38958000  0.05651700  0.75881000  1.0
  S  S57  1  0.30013300  0.37427600  0.77282100  1.0
  S  S58  1  0.62973100  0.30196700  0.79775600  1.0
  S  S59  1  0.14844500  0.05088100  0.83696200  1.0
  S  S60  1  0.56992600  0.62784900  0.81596600  1.0
  S  S61  1  0.64951300  0.90144700  0.85965900  1.0
  S  S62  1  0.05878600  0.35980200  0.85417000  1.0
  S  S63  1  0.31370500  0.71856900  0.91031600  1.0
  S  S64  1  0.84442600  0.65093100  0.90105100  1.0
  S  S65  1  0.37720500  0.04389200  0.92691400  1.0
  S  S66  1  0.87356200  0.90055600  0.98042300  1.0
  S  S67  1  0.32900000  0.33841300  0.95356000  1.0

Get direct link