Mg2Cu
Traditional Materials TRAMP-ID: mp-865014 · Space group: Ibam (#72)
Basic Information
Formula
Mg2Cu
MP-ID
mp-865014
Elements
2
Sites
6
Density
3.3739
g/cm³
Volume
110.40
ų
Cell a
5.2894
Å
Cell b
5.2894
Å
Cell c
5.2894
Å
α Angle
120.62
°
β Angle
107.10
°
γ Angle
101.34
°
Space Group
Ibam
Point Group
mmm
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 |
|---|---|---|---|
| 19.36 | 4.5853 | 100.0 | (1,0,0) |
| 26.59 | 3.3522 | 11.9 | (1,1,-1) |
| 28.40 | 3.1426 | 13.5 | (1,-1,1) |
| 34.22 | 2.6200 | 1.2 | (1,-1,-1) |
| 34.83 | 2.5758 | 18.9 | (1,1,0) |
| 35.91 | 2.5006 | 22.1 | (1,0,1) |
| 39.30 | 2.2927 | 34.5 | (2,0,0) |
| 39.62 | 2.2748 | 67.5 | (0,1,1) |
| 42.95 | 2.1057 | 36.6 | (2,1,-1) |
| 43.86 | 2.0643 | 35.6 | (0,2,0) |
| 45.05 | 2.0124 | 28.8 | (0,0,2) |
| 45.35 | 1.9997 | 29.1 | (2,-1,1) |
| 53.08 | 1.7254 | 13.0 | (1,1,1) |
| 54.77 | 1.6761 | 2.3 | (2,2,-2) |
| 56.03 | 1.6413 | 6.0 | (1,2,0) |
| 58.02 | 1.5896 | 6.1 | (1,0,2) |
| 58.76 | 1.5713 | 1.0 | (2,-2,2) |
| 59.77 | 1.5473 | 4.6 | (2,2,-1) |
| 61.67 | 1.5040 | 3.3 | (0,2,1) |
| 62.38 | 1.4886 | 4.1 | (0,1,2) |
| 62.84 | 1.4789 | 7.1 | (3,1,-1) |
| 63.33 | 1.4685 | 3.0 | (2,-1,2) |
| 65.62 | 1.4227 | 7.7 | (3,-1,1) |
| 66.19 | 1.4119 | 7.8 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.07005
eV/atom
Energy/atom
-6.46519
eV/atom
Energy above Hull
0.0174
eV/atom
Uncorrected Energy
-2.5346
eV/atom
Volume/atom
18.40
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
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.856
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865014
Reference Citation
The crystal structure and related material properties of Mg2Cu were obtained from the Materials Project database (MP-ID: mp-865014, 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_Mg2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28937083
_cell_length_b 5.28937083
_cell_length_c 5.28937083
_cell_angle_alpha 120.61707458
_cell_angle_beta 107.09904712
_cell_angle_gamma 101.34274507
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Cu
_chemical_formula_sum 'Mg4 Cu2'
_cell_volume 110.40169979
_cell_formula_units_Z 2
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 0.48902800 0.82775400 0.66127400 1.0
Mg Mg1 1 0.51097200 0.17224600 0.33872600 1.0
Mg Mg2 1 0.16648000 0.32775400 0.83872600 1.0
Mg Mg3 1 0.83352000 0.67224600 0.16127400 1.0
Cu Cu4 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.75000000 0.75000000 1.0
