Basic Information
Formula
Mg3Cr
MP-ID
mp-978277
Elements
2
Sites
4
Density
2.5113
g/cm³
Volume
82.59
ų
Cell a
5.3418
Å
Cell b
5.3418
Å
Cell c
5.3418
Å
α Angle
131.97
°
β Angle
131.97
°
γ Angle
70.28
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.33 | 4.3681 | 5.1 | (1,1,-1) |
| 22.84 | 3.8928 | 15.5 | (1,0,-1) |
| 29.04 | 3.0748 | 4.2 | (1,-1,0) |
| 35.71 | 2.5143 | 100.0 | (2,0,-1) |
| 37.16 | 2.4196 | 4.1 | (2,1,-2) |
| 41.34 | 2.1841 | 16.3 | (2,2,-2) |
| 41.54 | 2.1742 | 32.0 | (1,-1,1) |
| 46.67 | 1.9464 | 1.9 | (2,0,-2) |
| 47.92 | 1.8982 | 3.5 | (2,-1,-1) |
| 51.31 | 1.7806 | 1.4 | (3,1,-2) |
| 56.94 | 1.6172 | 1.9 | (3,0,-2) |
| 60.04 | 1.5409 | 19.9 | (3,1,-3) |
| 60.19 | 1.5374 | 9.9 | (2,-2,0) |
| 71.72 | 1.3160 | 11.1 | (3,3,-4) |
| 72.00 | 1.3116 | 22.0 | (3,-1,-2) |
| 75.65 | 1.2572 | 9.4 | (4,0,-2) |
| 89.81 | 1.0920 | 1.5 | (4,4,-4) |
Energy Properties
Formation Energy/atom
0.28455
eV/atom
Energy/atom
-3.35156
eV/atom
Energy above Hull
0.2846
eV/atom
Uncorrected Energy
-3.3516
eV/atom
Volume/atom
20.65
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
4.2022
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.050880
μB/ų
Elastic Properties
KVRH
44.069
GPa
GVRH
22.719
GPa
Young's Modulus E
58.162
GPa
Poisson Ratio ν
0.280
Pugh Ratio K/G
1.940
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
5.227
Lame λ
28.923
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.697
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978277
Reference Citation
The crystal structure and related material properties of Mg3Cr were obtained from the Materials Project database (MP-ID: mp-978277, 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_Mg3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34180145
_cell_length_b 5.34180145
_cell_length_c 5.34180145
_cell_angle_alpha 131.96523001
_cell_angle_beta 131.96523001
_cell_angle_gamma 70.28394785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Cr
_chemical_formula_sum 'Mg3 Cr1'
_cell_volume 82.59438593
_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
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
