Basic Information
Formula
PrCrSe3
MP-ID
mp-861512
Elements
3
Sites
20
Density
6.3693
g/cm³
Volume
448.19
ų
Cell a
3.9738
Å
Cell b
8.1881
Å
Cell c
13.7745
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 12.58 | 7.0385 | 2.3 | (0,1,1) |
| 22.20 | 4.0048 | 14.7 | (0,1,3) |
| 22.66 | 3.9244 | 13.5 | (0,2,1) |
| 23.30 | 3.8181 | 14.4 | (1,0,1) |
| 25.75 | 3.4604 | 5.4 | (1,1,1) |
| 28.11 | 3.1743 | 3.0 | (0,1,4) |
| 28.12 | 3.1730 | 1.4 | (1,1,2) |
| 29.23 | 3.0557 | 5.5 | (0,2,3) |
| 29.73 | 3.0047 | 5.6 | (1,0,3) |
| 31.37 | 2.8515 | 2.8 | (1,2,0) |
| 31.72 | 2.8208 | 64.9 | (1,1,3) |
| 32.05 | 2.7923 | 56.4 | (1,2,1) |
| 33.47 | 2.6773 | 13.3 | (0,3,1) |
| 34.02 | 2.6353 | 24.6 | (0,2,4) |
| 34.03 | 2.6346 | 100.0 | (1,2,2) |
| 34.35 | 2.6111 | 43.6 | (0,1,5) |
| 35.37 | 2.5374 | 18.2 | (0,3,2) |
| 36.22 | 2.4802 | 13.9 | (1,1,4) |
| 37.11 | 2.4224 | 2.7 | (1,2,3) |
| 38.37 | 2.3462 | 2.6 | (0,3,3) |
| 39.24 | 2.2958 | 6.3 | (0,0,6) |
| 39.42 | 2.2856 | 2.0 | (0,2,5) |
| 39.82 | 2.2640 | 29.5 | (1,0,5) |
| 40.63 | 2.2204 | 4.9 | (1,3,1) |
Energy Properties
Formation Energy/atom
-1.49216
eV/atom
Energy/atom
-6.47941
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0029
eV/atom
Volume/atom
22.41
ų
c/a Ratio
3.4664
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.9954
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.026760
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.646%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5901
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-861512
Reference Citation
The crystal structure and related material properties of PrCrSe3 were obtained from the Materials Project database (MP-ID: mp-861512, 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_PrCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97378937
_cell_length_b 8.18812469
_cell_length_c 13.77453414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCrSe3
_chemical_formula_sum 'Pr4 Cr4 Se12'
_cell_volume 448.19417821
_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
Pr Pr0 1 0.25000000 0.90590884 0.32844455 1.0
Pr Pr1 1 0.75000000 0.59409116 0.82844455 1.0
Pr Pr2 1 0.25000000 0.40590884 0.17155545 1.0
Pr Pr3 1 0.75000000 0.09409116 0.67155545 1.0
Cr Cr4 1 0.25000000 0.66066065 0.55122951 1.0
Cr Cr5 1 0.75000000 0.83933935 0.05122951 1.0
Cr Cr6 1 0.25000000 0.16066065 0.94877049 1.0
Cr Cr7 1 0.75000000 0.33933935 0.44877049 1.0
Se Se8 1 0.75000000 0.98654543 0.89183322 1.0
Se Se9 1 0.25000000 0.01345457 0.10816678 1.0
Se Se10 1 0.75000000 0.48654543 0.60816678 1.0
Se Se11 1 0.25000000 0.80885327 0.71116400 1.0
Se Se12 1 0.75000000 0.69114673 0.21116400 1.0
Se Se13 1 0.25000000 0.30885327 0.78883600 1.0
Se Se14 1 0.75000000 0.19114673 0.28883600 1.0
Se Se15 1 0.25000000 0.65839828 0.99503293 1.0
Se Se16 1 0.75000000 0.84160172 0.49503293 1.0
Se Se17 1 0.25000000 0.15839828 0.50496707 1.0
Se Se18 1 0.75000000 0.34160172 0.00496707 1.0
Se Se19 1 0.25000000 0.51345457 0.39183322 1.0
