Basic Information
Formula
Mg6CuB
MP-ID
mp-1022116
Elements
3
Sites
8
Density
2.4569
g/cm³
Volume
148.82
ų
Cell a
6.3989
Å
Cell b
6.3989
Å
Cell c
3.7091
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
101.51
°
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 |
|---|---|---|---|
| 14.12 | 6.2702 | 35.4 | (1,0,0) |
| 17.90 | 4.9555 | 27.5 | (1,-1,0) |
| 21.96 | 4.0482 | 7.6 | (1,1,0) |
| 23.99 | 3.7091 | 8.7 | (0,0,1) |
| 27.95 | 3.1924 | 8.0 | (1,0,1) |
| 28.47 | 3.1351 | 10.9 | (2,0,0) |
| 29.20 | 3.0588 | 13.3 | (2,-1,0) |
| 30.09 | 2.9694 | 5.0 | (1,-1,1) |
| 32.75 | 2.7348 | 12.5 | (1,1,1) |
| 34.44 | 2.6040 | 18.6 | (2,1,0) |
| 36.26 | 2.4778 | 18.6 | (2,-2,0) |
| 37.56 | 2.3944 | 100.0 | (2,0,1) |
| 38.13 | 2.3599 | 43.6 | (2,-1,1) |
| 42.41 | 2.1312 | 19.2 | (2,1,1) |
| 42.79 | 2.1133 | 6.0 | (3,-1,0) |
| 43.95 | 2.0603 | 2.5 | (2,-2,1) |
| 44.78 | 2.0241 | 10.3 | (2,2,0) |
| 47.21 | 1.9254 | 7.0 | (3,-2,0) |
| 48.59 | 1.8738 | 7.6 | (3,1,0) |
| 49.13 | 1.8545 | 17.7 | (0,0,2) |
| 49.65 | 1.8362 | 6.2 | (3,-1,1) |
| 50.10 | 1.8209 | 3.5 | (3,0,1) |
| 51.38 | 1.7784 | 2.9 | (1,0,2) |
| 52.70 | 1.7369 | 2.8 | (1,-1,2) |
Energy Properties
Formation Energy/atom
0.19497
eV/atom
Energy/atom
-5.20615
eV/atom
Energy above Hull
0.2608
eV/atom
Uncorrected Energy
-2.3558
eV/atom
Volume/atom
18.60
ų
c/a Ratio
0.5797
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
46.163
GPa
GVRH
15.920
GPa
Young's Modulus E
42.836
GPa
Poisson Ratio ν
0.345
Pugh Ratio K/G
2.900
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
10.707
Lame λ
35.550
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.7070
Homogeneous Poisson ν
0.3450
Debye Temperature
321.3
K
Sound Velocity
2,860.2
m/s
Homogeneity
0.3450
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022116
Reference Citation
The crystal structure and related material properties of Mg6CuB were obtained from the Materials Project database (MP-ID: mp-1022116, 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_Mg6CuB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39886087
_cell_length_b 6.39886087
_cell_length_c 3.70907800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.50861087
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuB
_chemical_formula_sum 'Mg6 Cu1 B1'
_cell_volume 148.81637566
_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 0.80578600 0.55263900 0.00000000 1.0
Mg Mg1 1 0.44736100 0.19421400 0.00000000 1.0
Mg Mg2 1 0.37039500 0.62960500 0.00000000 1.0
Mg Mg3 1 0.66671500 0.89843800 0.50000000 1.0
Mg Mg4 1 0.10156200 0.33328500 0.50000000 1.0
Mg Mg5 1 0.13732500 0.86267500 0.50000000 1.0
Cu Cu6 1 0.94805300 0.05194700 0.00000000 1.0
B B7 1 0.52280500 0.47719500 0.50000000 1.0
