Mg3Cu
传统材料 TRAMP-ID: mp-978279 · Space group: Imm2 (#44)
Basic Information
Formula
Mg3Cu
MP-ID
mp-978279
Elements
2
Sites
4
Density
3.0666
g/cm³
Volume
73.89
ų
Cell a
5.5785
Å
Cell b
5.5785
Å
Cell c
5.5785
Å
α Angle
146.20
°
β Angle
129.36
°
γ Angle
62.28
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.58 | 4.7746 | 17.5 | (1,1,-1) |
| 20.81 | 4.2684 | 34.8 | (1,0,0) |
| 29.08 | 3.0711 | 5.9 | (0,1,0) |
| 33.41 | 2.6824 | 7.3 | (0,0,1) |
| 37.68 | 2.3873 | 22.5 | (2,2,-2) |
| 37.70 | 2.3858 | 27.7 | (1,-1,1) |
| 38.50 | 2.3386 | 100.0 | (1,1,0) |
| 39.67 | 2.2718 | 12.0 | (1,2,-1) |
| 42.35 | 2.1342 | 4.8 | (2,0,0) |
| 48.31 | 1.8841 | 3.0 | (1,0,1) |
| 51.23 | 1.7833 | 7.4 | (2,2,-1) |
| 51.54 | 1.7731 | 7.7 | (3,2,-2) |
| 54.36 | 1.6876 | 14.5 | (3,1,-1) |
| 55.88 | 1.6452 | 8.1 | (2,1,0) |
| 56.77 | 1.6217 | 8.1 | (1,-1,-1) |
| 57.94 | 1.5916 | 2.0 | (3,3,-3) |
| 58.86 | 1.5689 | 1.9 | (2,-1,1) |
| 60.27 | 1.5355 | 1.4 | (0,2,0) |
| 61.13 | 1.5160 | 3.3 | (0,1,1) |
| 65.34 | 1.4281 | 1.2 | (1,-1,2) |
| 68.56 | 1.3688 | 10.4 | (3,3,-2) |
| 68.59 | 1.3682 | 15.8 | (2,0,1) |
| 70.16 | 1.3415 | 6.4 | (1,3,-1) |
| 70.17 | 1.3412 | 8.0 | (0,0,2) |
Energy Properties
Formation Energy/atom
0.01034
eV/atom
Energy/atom
-5.82833
eV/atom
Energy above Hull
0.0760
eV/atom
Uncorrected Energy
-5.8283
eV/atom
Volume/atom
18.47
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
0.0000
μB
Mag. Ordering
NM
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
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.836
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978279
Reference Citation
The crystal structure and related material properties of Mg3Cu were obtained from the Materials Project database (MP-ID: mp-978279, 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_Mg3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57845657
_cell_length_b 5.57845657
_cell_length_c 5.57845657
_cell_angle_alpha 146.19988712
_cell_angle_beta 129.35857196
_cell_angle_gamma 62.27974672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Cu
_chemical_formula_sum 'Mg3 Cu1'
_cell_volume 73.89284103
_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 0.79250832 0.71800336 0.07450395 1.0
Mg Mg1 1 0.08660540 0.50000000 0.58660540 1.0
Mg Mg2 1 0.35650059 0.28199664 0.07450395 1.0
Cu Cu3 1 0.59771270 -0.00000000 0.59771270 1.0
