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Mg2Cu6B

Alexandria ALEX

Alex-ID: agm002361925 · Space group: Fm-3m (#225)

Basic Information

Formula
Mg2Cu6B
Alex-ID
agm002361925
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
116.05
ų
Cell a
5.4753
Å
Cell b
5.4760
Å
Cell c
5.4760
Å
α angle
59.97
°
β angle
59.99
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cu6B
Mg
2.00 · 22.2%
B
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.0585
eV/atom
Corrected total energy
-34.2996
eV
Raw total energy
-34.2996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

MgCu2 MgB7 Cu

Computed at

2019-02-08 01:13:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002361925).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002361925
data_agm002361925
_cell_length_a     5.47527
_cell_length_b     5.47600
_cell_length_c     5.47605
_cell_angle_alpha  59.97123
_cell_angle_beta   59.98611
_cell_angle_gamma  59.98485
_cell_volume       116.04624
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.24995 0.24994 0.24996 1.00000
  Mg2 Mg 0.75005 0.75007 0.75005 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.23841 0.76169 0.76169 1.00000
  Cu2 Cu 0.76176 0.76173 0.23834 1.00000
  Cu3 Cu 0.23825 0.76165 0.23825 1.00000
  Cu4 Cu 0.76159 0.23832 0.23831 1.00000
  Cu5 Cu 0.76175 0.23835 0.76175 1.00000
  Cu6 Cu 0.23824 0.23827 0.76166 1.00000
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