Basic Information
Formula
Pr2CrS4
MP-ID
mp-1025231
Elements
3
Sites
7
Density
4.4524
g/cm³
Volume
172.33
ų
Cell a
7.1632
Å
Cell b
7.1632
Å
Cell c
7.1820
Å
α Angle
60.74
°
β Angle
60.74
°
γ Angle
32.92
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.53 | 6.0965 | 1.5 | (1,1,1) |
| 14.99 | 5.9104 | 77.6 | (1,1,0) |
| 24.80 | 3.5906 | 52.6 | (1,1,2) |
| 25.20 | 3.5341 | 100.0 | (1,0,1) |
| 25.62 | 3.4768 | 22.1 | (1,1,-1) |
| 25.96 | 3.4325 | 34.6 | (2,2,1) |
| 28.90 | 3.0896 | 5.3 | (0,0,2) |
| 29.30 | 3.0482 | 43.8 | (2,2,2) |
| 29.35 | 3.0433 | 84.1 | (1,0,-1) |
| 29.55 | 3.0233 | 6.5 | (2,1,1) |
| 30.24 | 2.9552 | 3.1 | (2,2,0) |
| 31.64 | 2.8275 | 52.1 | (2,1,0) |
| 34.10 | 2.6291 | 6.6 | (1,0,2) |
| 39.19 | 2.2990 | 13.7 | (1,1,-2) |
| 39.61 | 2.2754 | 24.9 | (2,1,-1) |
| 39.80 | 2.2649 | 15.3 | (3,3,2) |
| 39.91 | 2.2588 | 34.3 | (3,2,1) |
| 39.97 | 2.2558 | 12.0 | (2,2,-1) |
| 40.35 | 2.2355 | 7.7 | (3,3,1) |
| 40.39 | 2.2333 | 26.3 | (1,0,-2) |
| 40.84 | 2.2097 | 27.7 | (3,2,2) |
| 43.91 | 2.0620 | 52.5 | (2,1,3) |
| 43.96 | 2.0597 | 17.8 | (0,0,3) |
| 44.34 | 2.0430 | 16.7 | (3,2,0) |
Energy Properties
Formation Energy/atom
-1.74871
eV/atom
Energy/atom
-6.86208
eV/atom
Energy above Hull
0.1659
eV/atom
Uncorrected Energy
-6.5747
eV/atom
Volume/atom
24.62
ų
c/a Ratio
1.0026
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0001
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.023210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
33.6389
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.536%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6510
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.208
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025231
Reference Citation
The crystal structure and related material properties of Pr2CrS4 were obtained from the Materials Project database (MP-ID: mp-1025231, 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_Pr2CrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16323042
_cell_length_b 7.16323042
_cell_length_c 7.18201076
_cell_angle_alpha 60.73957832
_cell_angle_beta 60.73957832
_cell_angle_gamma 32.92397137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CrS4
_chemical_formula_sum 'Pr2 Cr1 S4'
_cell_volume 172.33301169
_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
Pr Pr0 1 0.71148200 0.71148200 0.29222600 1.0
Pr Pr1 1 0.28851800 0.28851800 0.70777400 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.89138900 0.89138900 0.39325900 1.0
S S4 1 0.10861100 0.10861100 0.60674100 1.0
S S5 1 0.63155600 0.63155600 0.99293600 1.0
S S6 1 0.36844400 0.36844400 0.00706400 1.0
