Basic Information
Formula
Pr2MoC2
MP-ID
mp-31258
Elements
3
Sites
20
Density
7.4379
g/cm³
Volume
358.79
ų
Cell a
5.8455
Å
Cell b
5.8455
Å
Cell c
10.5004
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 21.50 | 4.1334 | 3.8 | (1,1,0) |
| 23.13 | 3.8461 | 9.6 | (1,1,1) |
| 29.75 | 3.0030 | 20.5 | (1,0,3) |
| 30.59 | 2.9227 | 40.1 | (2,0,0) |
| 33.55 | 2.6711 | 100.0 | (1,1,3) |
| 34.16 | 2.6251 | 2.5 | (0,0,4) |
| 34.30 | 2.6142 | 50.0 | (2,1,0) |
| 43.19 | 2.0945 | 10.5 | (2,1,3) |
| 43.80 | 2.0667 | 11.6 | (2,2,0) |
| 46.50 | 1.9530 | 4.0 | (2,0,4) |
| 49.19 | 1.8524 | 1.6 | (2,1,4) |
| 49.30 | 1.8485 | 4.7 | (3,1,0) |
| 50.11 | 1.8205 | 2.7 | (3,1,1) |
| 51.34 | 1.7796 | 8.1 | (2,2,3) |
| 52.27 | 1.7501 | 9.1 | (0,0,6) |
| 53.85 | 1.7025 | 27.7 | (3,0,3) |
| 56.28 | 1.6346 | 10.2 | (3,1,3) |
| 56.69 | 1.6238 | 1.7 | (2,2,4) |
| 56.79 | 1.6212 | 2.4 | (3,2,0) |
| 61.79 | 1.5015 | 9.8 | (2,0,6) |
| 63.21 | 1.4711 | 16.3 | (3,2,3) |
| 64.03 | 1.4543 | 14.1 | (2,1,6) |
| 65.88 | 1.4177 | 15.6 | (4,1,0) |
| 66.28 | 1.4101 | 2.5 | (1,1,7) |
Energy Properties
Formation Energy/atom
-0.25578
eV/atom
Energy/atom
-21.21065
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2107
eV/atom
Volume/atom
17.94
ų
c/a Ratio
1.7963
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.400
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.0602
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.504%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6478
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.440
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31258
Reference Citation
The crystal structure and related material properties of Pr2MoC2 were obtained from the Materials Project database (MP-ID: mp-31258, 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_Pr2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84545270
_cell_length_b 5.84545270
_cell_length_c 10.50044410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MoC2
_chemical_formula_sum 'Pr8 Mo4 C8'
_cell_volume 358.79300591
_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 0.80338940 0.80338940 0.65555014 1.0
Pr Pr1 1 0.19661060 0.19661060 0.65555014 1.0
Pr Pr2 1 0.80338940 0.80338940 0.34444986 1.0
Pr Pr3 1 0.30338940 0.69661060 0.15555014 1.0
Pr Pr4 1 0.69661060 0.30338940 0.15555014 1.0
Pr Pr5 1 0.69661060 0.30338940 0.84444986 1.0
Pr Pr6 1 0.30338940 0.69661060 0.84444986 1.0
Pr Pr7 1 0.19661060 0.19661060 0.34444986 1.0
Mo Mo8 1 0.17539926 0.17539926 -0.00000000 1.0
Mo Mo9 1 0.32460074 0.67539926 0.50000000 1.0
Mo Mo10 1 0.67539926 0.32460074 0.50000000 1.0
Mo Mo11 1 0.82460074 0.82460074 -0.00000000 1.0
C C12 1 0.50000000 -0.00000000 -0.00000000 1.0
C C13 1 0.50000000 -0.00000000 0.50000000 1.0
C C14 1 -0.00000000 0.50000000 0.50000000 1.0
C C15 1 -0.00000000 0.50000000 -0.00000000 1.0
C C16 1 -0.00000000 -0.00000000 0.85923504 1.0
C C17 1 0.50000000 0.50000000 0.35923504 1.0
C C18 1 0.50000000 0.50000000 0.64076496 1.0
C C19 1 0.00000000 -0.00000000 0.14076496 1.0
