Mg3Cu
传统材料 TRAMP-ID: mp-1016224 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Cu
MP-ID
mp-1016224
Elements
2
Sites
4
Density
3.0040
g/cm³
Volume
75.43
ų
Cell a
3.0564
Å
Cell b
4.7584
Å
Cell c
5.1867
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 17.10 | 5.1867 | 25.5 | (0,0,1) |
| 18.65 | 4.7584 | 18.3 | (0,1,0) |
| 25.40 | 3.5063 | 15.6 | (0,1,1) |
| 29.22 | 3.0564 | 6.4 | (1,0,0) |
| 34.05 | 2.6332 | 30.5 | (1,0,1) |
| 34.59 | 2.5933 | 14.4 | (0,0,2) |
| 34.89 | 2.5716 | 8.0 | (1,1,0) |
| 37.81 | 2.3792 | 35.8 | (0,2,0) |
| 39.10 | 2.3040 | 100.0 | (1,1,1) |
| 39.58 | 2.2771 | 48.3 | (0,1,2) |
| 41.77 | 2.1625 | 5.4 | (0,2,1) |
| 45.89 | 1.9774 | 2.7 | (1,0,2) |
| 48.49 | 1.8774 | 3.0 | (1,2,0) |
| 49.95 | 1.8260 | 7.0 | (1,1,2) |
| 51.79 | 1.7653 | 17.5 | (1,2,1) |
| 52.17 | 1.7532 | 8.4 | (0,2,2) |
| 52.96 | 1.7289 | 1.2 | (0,0,3) |
| 56.64 | 1.6250 | 1.9 | (0,1,3) |
| 60.59 | 1.5282 | 8.3 | (2,0,0) |
| 60.92 | 1.5208 | 2.1 | (1,2,2) |
| 61.10 | 1.5168 | 1.2 | (0,3,1) |
| 61.63 | 1.5048 | 15.5 | (1,0,3) |
| 63.46 | 1.4659 | 1.4 | (2,0,1) |
| 63.99 | 1.4550 | 1.2 | (2,1,0) |
Energy Properties
Formation Energy/atom
0.06333
eV/atom
Energy/atom
-5.77534
eV/atom
Energy above Hull
0.1289
eV/atom
Uncorrected Energy
-2.1851
eV/atom
Volume/atom
18.86
ų
c/a Ratio
1.6970
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.800
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016224
Reference Citation
The crystal structure and related material properties of Mg3Cu were obtained from the Materials Project database (MP-ID: mp-1016224, 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 3.05637200
_cell_length_b 4.75841300
_cell_length_c 5.18664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Cu
_chemical_formula_sum 'Mg3 Cu1'
_cell_volume 75.43191279
_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 0.00000000 0.00000000 0.66831900 1.0
Mg Mg1 1 0.00000000 0.50000000 0.32281900 1.0
Mg Mg2 1 0.50000000 0.50000000 0.84371900 1.0
Cu Cu3 1 0.50000000 0.00000000 0.16514200 1.0
