Pr2Mo2C3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-31225 · Space group: P2_1/c (#14)
Basic Information
Formula
Pr2Mo2C3
MP-ID
mp-31225
Elements
3
Sites
28
Density
7.5304
g/cm³
Volume
449.60
ų
Cell a
6.7061
Å
Cell b
5.9923
Å
Cell c
12.0591
Å
α Angle
68.09
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 19.97 | 4.4464 | 1.1 | (1,1,1) |
| 20.75 | 4.2801 | 2.3 | (1,1,0) |
| 24.31 | 3.6619 | 7.4 | (1,1,-1) |
| 26.49 | 3.3653 | 1.6 | (0,1,-2) |
| 26.82 | 3.3242 | 3.3 | (1,1,3) |
| 27.36 | 3.2593 | 2.1 | (1,0,3) |
| 29.70 | 3.0078 | 18.0 | (1,1,-2) |
| 30.62 | 2.9199 | 1.1 | (2,1,1) |
| 31.10 | 2.8760 | 1.3 | (2,0,2) |
| 32.00 | 2.7971 | 37.6 | (0,0,4) |
| 32.18 | 2.7814 | 100.0 | (2,1,2) |
| 32.20 | 2.7798 | 27.6 | (0,2,0) |
| 32.84 | 2.7275 | 1.1 | (1,1,4) |
| 32.99 | 2.7155 | 1.5 | (1,2,2) |
| 32.99 | 2.7152 | 8.2 | (1,2,1) |
| 33.69 | 2.6605 | 1.3 | (2,1,-1) |
| 34.75 | 2.5815 | 13.1 | (1,0,4) |
| 34.94 | 2.5679 | 13.8 | (1,2,0) |
| 36.07 | 2.4902 | 39.8 | (0,2,4) |
| 37.88 | 2.3753 | 50.1 | (2,1,-2) |
| 38.58 | 2.3336 | 1.2 | (1,2,-1) |
| 40.58 | 2.2230 | 1.1 | (2,2,1) |
| 41.18 | 2.1920 | 2.4 | (3,0,1) |
| 42.07 | 2.1479 | 1.6 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.28212
eV/atom
Energy/atom
-20.39549
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.3955
eV/atom
Volume/atom
16.06
ų
c/a Ratio
1.7982
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.429
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
0.7684
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.247%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5934
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.816
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
C-rich Multi-Component
Matrix Element
C · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31225
Reference Citation
The crystal structure and related material properties of Pr2Mo2C3 were obtained from the Materials Project database (MP-ID: mp-31225, 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_Pr2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70610247
_cell_length_b 5.99234019
_cell_length_c 12.05906401
_cell_angle_alpha 68.09284005
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Mo2C3
_chemical_formula_sum 'Pr8 Mo8 C12'
_cell_volume 449.60358278
_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 0.78288784 0.68547822 0.90924659 1.0
Pr Pr1 1 0.28288784 0.31452178 0.59075341 1.0
Pr Pr2 1 0.21711216 0.31452178 0.09075341 1.0
Pr Pr3 1 0.71711216 0.68547822 0.40924659 1.0
Pr Pr4 1 0.99891510 0.72904918 0.63637224 1.0
Pr Pr5 1 0.49891510 0.27095082 0.86362776 1.0
Pr Pr6 1 0.00108490 0.27095082 0.36362776 1.0
Pr Pr7 1 0.50108490 0.72904918 0.13637224 1.0
Mo Mo8 1 0.99497828 0.81958600 0.11910547 1.0
Mo Mo9 1 0.49497828 0.18041400 0.38089453 1.0
Mo Mo10 1 0.00502172 0.18041400 0.88089453 1.0
Mo Mo11 1 0.50502172 0.81958600 0.61910547 1.0
Mo Mo12 1 0.75472474 0.17695905 0.65814450 1.0
Mo Mo13 1 0.24527526 0.82304095 0.34185550 1.0
Mo Mo14 1 0.74527526 0.17695905 0.15814450 1.0
Mo Mo15 1 0.25472474 0.82304095 0.84185550 1.0
C C16 1 0.62698020 0.50427087 0.64067410 1.0
C C17 1 0.12698020 0.49572913 0.85932590 1.0
C C18 1 0.37301980 0.49572913 0.35932590 1.0
C C19 1 0.87301980 0.50427087 0.14067410 1.0
C C20 1 0.21646556 0.93968362 0.98875940 1.0
C C21 1 0.71646556 0.06031638 0.51124060 1.0
C C22 1 0.78353444 0.06031638 0.01124060 1.0
C C23 1 0.28353444 0.93968362 0.48875940 1.0
C C24 1 0.48762450 0.03395709 0.24793388 1.0
C C25 1 0.01237550 0.03395709 0.74793388 1.0
C C26 1 0.98762450 0.96604291 0.25206612 1.0
C C27 1 0.51237550 0.96604291 0.75206612 1.0
