Basic Information
Formula
Pr3AlC
MP-ID
mp-10039
Elements
3
Sites
5
Density
5.6549
g/cm³
Volume
135.58
ų
Cell a
5.1373
Å
Cell b
5.1373
Å
Cell c
5.1373
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.26 | 5.1373 | 23.7 | (1,0,0) |
| 24.51 | 3.6326 | 13.5 | (1,1,0) |
| 30.13 | 2.9660 | 100.0 | (1,1,1) |
| 34.93 | 2.5686 | 55.7 | (2,0,0) |
| 39.21 | 2.2975 | 11.8 | (2,1,0) |
| 43.13 | 2.0973 | 6.4 | (2,1,1) |
| 50.23 | 1.8163 | 39.3 | (2,2,0) |
| 53.51 | 1.7124 | 5.9 | (2,2,1) |
| 56.66 | 1.6246 | 3.0 | (3,1,0) |
| 59.70 | 1.5490 | 43.4 | (3,1,1) |
| 62.64 | 1.4830 | 13.4 | (2,2,2) |
| 65.51 | 1.4248 | 2.5 | (3,2,0) |
| 68.32 | 1.3730 | 3.4 | (3,2,1) |
| 73.78 | 1.2843 | 6.2 | (4,0,0) |
| 76.45 | 1.2460 | 3.2 | (4,1,0) |
| 79.09 | 1.2109 | 1.7 | (4,1,1) |
| 81.70 | 1.1786 | 17.7 | (3,3,1) |
| 84.30 | 1.1487 | 17.6 | (4,2,0) |
| 86.89 | 1.1211 | 2.4 | (4,2,1) |
Energy Properties
Formation Energy/atom
-0.23129
eV/atom
Energy/atom
-21.20953
eV/atom
Energy above Hull
0.0549
eV/atom
Uncorrected Energy
-5.6099
eV/atom
Volume/atom
27.12
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0084
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
KVRH
61.702
GPa
GVRH
40.798
GPa
Young's Modulus E
100.290
GPa
Poisson Ratio ν
0.229
Pugh Ratio K/G
1.512
Vickers Hardness Est.
7.791
GPa
Ductility
Ductile
Anisotropy
0.007
Lame λ
34.503
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.200
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0070
Homogeneous Poisson ν
0.2290
Debye Temperature
671.8
K
Sound Velocity
2,974.8
m/s
Homogeneity
0.2290
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10039
Reference Citation
The crystal structure and related material properties of Pr3AlC were obtained from the Materials Project database (MP-ID: mp-10039, 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_Pr3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13728300
_cell_length_b 5.13728300
_cell_length_c 5.13728300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AlC
_chemical_formula_sum 'Pr3 Al1 C1'
_cell_volume 135.58151165
_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 0.50000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
