CrP2S7

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-768680 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

CrP2S7

MP-ID

mp-768680

Elements

Sites

Density

2.1315

g/cm³

Volume

263.63

Å³

Cell a

6.3928

Cell b

6.3928

Cell c

6.5354

α Angle

85.16

β Angle

85.16

γ Angle

95.75

Space Group

Point Group

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
13.66	6.4834	100.0	(0,0,1)
13.98	6.3327	38.4	(1,0,0)
18.65	4.7585	5.4	(1,0,1)
18.71	4.7414	17.5	(1,-1,0)
20.50	4.3319	3.4	(1,0,-1)
20.88	4.2539	2.5	(1,1,0)
23.24	3.8272	12.0	(1,-1,1)
23.53	3.7817	6.6	(1,1,1)
26.47	3.3676	1.0	(1,1,-1)
28.18	3.1664	16.2	(2,0,0)
30.23	2.9565	3.3	(2,0,1)
32.18	2.7818	3.2	(1,0,-2)
32.55	2.7507	18.6	(1,1,2)
32.61	2.7456	37.0	(2,0,-1)
32.67	2.7408	9.7	(2,-1,1)
32.97	2.7171	3.8	(2,1,0)
33.49	2.6760	3.9	(1,-1,2)
33.81	2.6514	11.8	(2,-1,-1)
37.40	2.4047	1.6	(2,1,-1)
37.81	2.3793	3.1	(2,0,2)
40.33	2.2365	1.1	(2,-1,2)
40.67	2.2182	8.7	(2,1,2)
41.70	2.1660	6.0	(2,0,-2)
42.21	2.1409	1.4	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.63028

eV/atom

Energy/atom

-5.57486

eV/atom

Energy above Hull

0.0062

eV/atom

Uncorrected Energy

-5.2228

eV/atom

Volume/atom

26.36

Å³

c/a Ratio

1.0223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9950

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007570

μB/Å³

Elastic Properties

K_VRH

11.204

GPa

G_VRH

3.779

GPa

Young's Modulus E

10.191

GPa

Poisson Ratio ν

0.348

Pugh Ratio K/G

2.965

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-71.971

Lame λ

8.685

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.4872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2935

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.572

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

Interstitial Alloy

Matrix Element

S · 0.700

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-71.9710

Homogeneous Poisson ν

0.3480

Debye Temperature

149.7

Sound Velocity

1,496.7

m/s

Homogeneity

0.3480

Related Tasks

Related computation task IDs (3)

aaabzfzk aaadvfut aaadwzuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768680

Reference Citation

The crystal structure and related material properties of CrP2S7 were obtained from the Materials Project database (MP-ID: mp-768680, 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

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Raw CIF Data

# generated using pymatgen
data_CrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39283487
_cell_length_b   6.39283487
_cell_length_c   6.53536939
_cell_angle_alpha   85.15752856
_cell_angle_beta   85.15752856
_cell_angle_gamma   95.74934564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2S7
_chemical_formula_sum   'Cr1 P2 S7'
_cell_volume   263.63315681
_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
  Cr  Cr0  1  0.50689100  0.49310900  0.00000000  1.0
  P  P1  1  0.95515300  0.65353900  0.07664000  1.0
  P  P2  1  0.34646100  0.04484700  0.92336000  1.0
  S  S3  1  0.85194700  0.51116400  0.82993200  1.0
  S  S4  1  0.47300500  0.81146700  0.78110100  1.0
  S  S5  1  0.68433800  0.63021900  0.27145900  1.0
  S  S6  1  0.01555600  0.98444400  0.00000000  1.0
  S  S7  1  0.36978100  0.31566200  0.72854100  1.0
  S  S8  1  0.18853300  0.52699500  0.21889900  1.0
  S  S9  1  0.48883600  0.14805300  0.17006800  1.0

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