Basic Information
Formula
Mg6CuSi
MP-ID
mp-1022089
Elements
3
Sites
8
Density
2.5140
g/cm³
Volume
156.85
ų
Cell a
6.0560
Å
Cell b
6.0560
Å
Cell c
4.9554
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.34
°
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 |
|---|---|---|---|
| 16.88 | 5.2536 | 8.3 | (1,-1,0,0) |
| 16.96 | 5.2267 | 18.6 | (1,0,-1,0) |
| 17.90 | 4.9554 | 5.4 | (0,0,0,1) |
| 24.70 | 3.6048 | 5.9 | (1,-1,0,1) |
| 24.76 | 3.5961 | 10.1 | (1,0,-1,1) |
| 29.50 | 3.0279 | 3.7 | (2,-1,-1,0) |
| 29.65 | 3.0125 | 2.4 | (1,1,-2,0) |
| 34.13 | 2.6268 | 15.3 | (2,-2,0,0) |
| 34.31 | 2.6133 | 22.2 | (2,0,-2,0) |
| 34.72 | 2.5838 | 5.9 | (2,-1,-1,1) |
| 34.85 | 2.5742 | 2.3 | (1,1,-2,1) |
| 36.26 | 2.4777 | 39.4 | (0,0,0,2) |
| 38.80 | 2.3209 | 45.1 | (2,-2,0,1) |
| 38.96 | 2.3116 | 100.0 | (2,0,-2,1) |
| 40.24 | 2.2410 | 2.0 | (1,-1,0,2) |
| 40.28 | 2.2389 | 4.2 | (1,0,-1,2) |
| 45.73 | 1.9842 | 1.2 | (3,-2,-1,0) |
| 47.41 | 1.9175 | 2.0 | (2,-1,-1,2) |
| 47.51 | 1.9136 | 1.2 | (1,1,-2,2) |
| 49.48 | 1.8420 | 1.9 | (3,-2,-1,1) |
| 49.58 | 1.8385 | 2.7 | (3,-1,-2,1) |
| 49.75 | 1.8328 | 2.6 | (2,1,-3,1) |
| 50.65 | 1.8024 | 9.5 | (2,-2,0,2) |
| 50.78 | 1.7980 | 13.9 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
0.10355
eV/atom
Energy/atom
-2.30987
eV/atom
Energy above Hull
0.1838
eV/atom
Uncorrected Energy
-2.3187
eV/atom
Volume/atom
19.61
ų
c/a Ratio
0.8183
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
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
0.125
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.706
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-1022089
Reference Citation
The crystal structure and related material properties of Mg6CuSi were obtained from the Materials Project database (MP-ID: mp-1022089, 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_Mg6CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05598030
_cell_length_b 6.05598030
_cell_length_c 4.95535800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.33813950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuSi
_chemical_formula_sum 'Mg6 Cu1 Si1'
_cell_volume 156.85005944
_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 0.16733300 0.34149500 0.00000000 1.0
Mg Mg1 1 0.65850500 0.83266700 0.00000000 1.0
Mg Mg2 1 0.66659700 0.33340300 0.00000000 1.0
Mg Mg3 1 0.32981600 0.15113500 0.50000000 1.0
Mg Mg4 1 0.84886500 0.67018400 0.50000000 1.0
Mg Mg5 1 0.83262700 0.16737300 0.50000000 1.0
Cu Cu6 1 0.16365700 0.83634300 0.00000000 1.0
Si Si7 1 0.33259900 0.66740100 0.50000000 1.0
