Basic Information
Formula
Mg6GaCu
MP-ID
mp-1022086
Elements
3
Sites
16
Density
2.9483
g/cm³
Volume
314.39
ų
Cell a
4.8377
Å
Cell b
6.2315
Å
Cell c
10.4290
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 17.00 | 5.2145 | 25.3 | (0,0,2) |
| 18.34 | 4.8377 | 19.2 | (1,0,0) |
| 25.11 | 3.5465 | 16.7 | (1,0,2) |
| 28.65 | 3.1157 | 6.7 | (0,2,0) |
| 33.50 | 2.6747 | 30.4 | (0,2,2) |
| 34.23 | 2.6195 | 8.4 | (1,2,0) |
| 34.40 | 2.6073 | 14.3 | (0,0,4) |
| 37.17 | 2.4189 | 35.6 | (2,0,0) |
| 38.46 | 2.3407 | 100.0 | (1,2,2) |
| 39.25 | 2.2952 | 46.9 | (1,0,4) |
| 41.14 | 2.1943 | 5.6 | (2,0,2) |
| 45.36 | 1.9995 | 3.1 | (0,2,4) |
| 47.59 | 1.9107 | 3.3 | (2,2,0) |
| 49.31 | 1.8479 | 7.1 | (1,2,4) |
| 50.90 | 1.7940 | 17.8 | (2,2,2) |
| 51.54 | 1.7733 | 8.7 | (2,0,4) |
| 52.66 | 1.7382 | 1.2 | (0,0,6) |
| 56.24 | 1.6358 | 2.0 | (1,0,6) |
| 59.32 | 1.5579 | 8.5 | (0,4,0) |
| 60.03 | 1.5411 | 2.5 | (2,2,4) |
| 60.05 | 1.5406 | 1.4 | (3,0,2) |
| 61.04 | 1.5179 | 15.5 | (0,2,6) |
| 62.19 | 1.4927 | 1.5 | (0,4,2) |
| 62.65 | 1.4829 | 1.4 | (1,4,0) |
Energy Properties
Formation Energy/atom
0.01779
eV/atom
Energy/atom
-2.09597
eV/atom
Energy above Hull
0.1017
eV/atom
Uncorrected Energy
-2.0960
eV/atom
Volume/atom
19.65
ų
c/a Ratio
2.1558
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0058
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
B
Score
0.761
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022086
Reference Citation
The crystal structure and related material properties of Mg6GaCu were obtained from the Materials Project database (MP-ID: mp-1022086, 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_Mg6GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83770000
_cell_length_b 6.23145300
_cell_length_c 10.42900800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaCu
_chemical_formula_sum 'Mg12 Ga2 Cu2'
_cell_volume 314.39183412
_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 0.50000000 0.25040800 0.08443500 1.0
Mg Mg1 1 0.50000000 0.74959200 0.08443500 1.0
Mg Mg2 1 0.00000000 0.24512800 0.91222400 1.0
Mg Mg3 1 0.00000000 0.75487200 0.91222400 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17206300 1.0
Mg Mg5 1 0.00000000 0.50000000 0.66901300 1.0
Mg Mg6 1 0.50000000 0.75040800 0.58443500 1.0
Mg Mg7 1 0.50000000 0.24959200 0.58443500 1.0
Mg Mg8 1 0.00000000 0.74512800 0.41222400 1.0
Mg Mg9 1 0.00000000 0.25487200 0.41222400 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67206300 1.0
Mg Mg11 1 0.00000000 0.00000000 0.16901300 1.0
Ga Ga12 1 0.50000000 0.50000000 0.83272900 1.0
Ga Ga13 1 0.50000000 0.00000000 0.33272900 1.0
Cu Cu14 1 0.50000000 0.50000000 0.33288100 1.0
Cu Cu15 1 0.50000000 0.00000000 0.83288100 1.0
