Basic Information
Formula
Al3Cr
MP-ID
mp-867780
Elements
2
Sites
4
Density
3.8039
g/cm³
Volume
58.03
ų
Cell a
4.8361
Å
Cell b
4.8361
Å
Cell c
4.8361
Å
α Angle
133.75
°
β Angle
133.75
°
γ Angle
67.48
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.10 | 4.0214 | 5.0 | (1,1,-1) |
| 25.94 | 3.4350 | 13.7 | (1,0,-1) |
| 33.36 | 2.6862 | 3.5 | (1,-1,0) |
| 40.38 | 2.2337 | 100.0 | (2,0,-1) |
| 41.21 | 2.1904 | 3.6 | (2,1,-2) |
| 45.09 | 2.0107 | 17.9 | (2,2,-2) |
| 47.89 | 1.8994 | 29.7 | (1,-1,1) |
| 53.34 | 1.7175 | 1.5 | (2,0,-2) |
| 55.26 | 1.6622 | 2.6 | (2,-1,-1) |
| 57.23 | 1.6097 | 1.1 | (3,1,-2) |
| 64.99 | 1.4350 | 1.4 | (3,0,-2) |
| 67.88 | 1.3808 | 19.8 | (3,1,-3) |
| 70.06 | 1.3431 | 9.0 | (2,-2,0) |
| 79.99 | 1.1994 | 12.2 | (3,3,-4) |
| 84.10 | 1.1510 | 21.3 | (3,-1,-2) |
| 87.30 | 1.1169 | 9.7 | (4,0,-2) |
Energy Properties
Formation Energy/atom
-0.15663
eV/atom
Energy/atom
-8.97404
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.9740
eV/atom
Volume/atom
14.51
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0924
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.036050
μB/ų
Elastic Properties
KVRH
106.001
GPa
GVRH
84.189
GPa
Young's Modulus E
199.698
GPa
Poisson Ratio ν
0.186
Pugh Ratio K/G
1.259
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.663
Lame λ
49.875
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.931
Family
Al-based Alloy
Matrix Element
Al · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867780
Reference Citation
The crystal structure and related material properties of Al3Cr were obtained from the Materials Project database (MP-ID: mp-867780, 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_Al3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83606781
_cell_length_b 4.83606781
_cell_length_c 4.83606781
_cell_angle_alpha 133.74726178
_cell_angle_beta 133.74726178
_cell_angle_gamma 67.48302922
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Cr
_chemical_formula_sum 'Al3 Cr1'
_cell_volume 58.03391652
_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
Al Al0 1 0.75000100 0.24999900 0.50000200 1.0
Al Al1 1 0.24999900 0.75000100 0.50000200 1.0
Al Al2 1 0.50000000 0.50000000 -0.00000000 1.0
Cr Cr3 1 -0.00000000 0.00000000 -0.00000000 1.0
