Basic Information
Formula
Mg6CuBi
MP-ID
mp-1022058
Elements
3
Sites
16
Density
3.8884
g/cm³
Volume
357.32
ų
Cell a
5.0213
Å
Cell b
6.2047
Å
Cell c
11.4687
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 |
|---|---|---|---|
| 15.45 | 5.7343 | 21.2 | (0,0,2) |
| 16.24 | 5.4573 | 83.1 | (0,1,1) |
| 17.66 | 5.0213 | 18.6 | (1,0,0) |
| 23.55 | 3.7777 | 57.4 | (1,0,2) |
| 24.08 | 3.6951 | 69.1 | (1,1,1) |
| 27.40 | 3.2547 | 22.9 | (0,1,3) |
| 28.78 | 3.1024 | 16.3 | (0,2,0) |
| 31.20 | 2.8672 | 24.8 | (0,0,4) |
| 32.79 | 2.7312 | 37.4 | (1,1,3) |
| 32.82 | 2.7286 | 20.0 | (0,2,2) |
| 33.97 | 2.6393 | 7.9 | (1,2,0) |
| 35.76 | 2.5107 | 34.1 | (2,0,0) |
| 36.07 | 2.4899 | 32.9 | (1,0,4) |
| 37.51 | 2.3975 | 100.0 | (1,2,2) |
| 39.17 | 2.2999 | 4.8 | (2,0,2) |
| 39.51 | 2.2809 | 19.7 | (2,1,1) |
| 42.00 | 2.1514 | 13.6 | (0,1,5) |
| 42.95 | 2.1056 | 13.6 | (0,2,4) |
| 44.51 | 2.0354 | 7.3 | (0,3,1) |
| 45.64 | 1.9879 | 12.0 | (2,1,3) |
| 45.89 | 1.9776 | 8.0 | (1,1,5) |
| 46.53 | 1.9516 | 9.0 | (2,2,0) |
| 46.78 | 1.9418 | 5.5 | (1,2,4) |
| 47.57 | 1.9115 | 2.1 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.02537
eV/atom
Energy/atom
-2.19614
eV/atom
Energy above Hull
0.1182
eV/atom
Uncorrected Energy
-2.1961
eV/atom
Volume/atom
22.33
ų
c/a Ratio
2.2840
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022058
Reference Citation
The crystal structure and related material properties of Mg6CuBi were obtained from the Materials Project database (MP-ID: mp-1022058, 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_Mg6CuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02131400
_cell_length_b 6.20471500
_cell_length_c 11.46868300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuBi
_chemical_formula_sum 'Mg12 Cu2 Bi2'
_cell_volume 357.31624951
_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 0.00000000 0.75569200 0.07340100 1.0
Mg Mg1 1 0.00000000 0.24430800 0.07340100 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32644100 1.0
Mg Mg3 1 0.50000000 0.25929200 0.40799100 1.0
Mg Mg4 1 0.50000000 0.74070800 0.40799100 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16778100 1.0
Mg Mg6 1 0.00000000 0.25569200 0.57340100 1.0
Mg Mg7 1 0.00000000 0.74430800 0.57340100 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82644100 1.0
Mg Mg9 1 0.50000000 0.75929200 0.90799100 1.0
Mg Mg10 1 0.50000000 0.24070800 0.90799100 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66778100 1.0
Cu Cu12 1 0.00000000 0.50000000 0.38026400 1.0
Cu Cu13 1 0.00000000 0.00000000 0.88026400 1.0
Bi Bi14 1 0.50000000 0.50000000 0.16273000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.66273000 1.0
