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HEAS Data Platform · Materials Science Database

Mg6CuBiO8

Alexandria ALEX

Alex-ID: agm005254176 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg6CuBiO8
Alex-ID
agm005254176
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.93
ų
Cell a
4.4633
Å
Cell b
4.4633
Å
Cell c
9.0322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6CuBiO8
Mg
6.00 · 37.5%
Cu
1.00 · 6.3%
Bi
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
-2.3547
eV/atom
Corrected total energy
-94.9497
eV
Raw total energy
-89.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6748
eV
DOS at Fermi level
2.2810
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC6D8_13_spg123

Decomposition

Cu(BiO2)2 MgO Cu

Computed at

2023-05-07 10:09:25.837089

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: agm005254176).

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 agm005254176
data_agm005254176
_cell_length_a     4.46329
_cell_length_b     4.46329
_cell_length_c     9.03223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.93085
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.22360 1.00000
  Mg4 Mg 0.00000 0.50000 0.77640 1.00000
  Mg5 Mg 0.50000 0.00000 0.22360 1.00000
  Mg6 Mg 0.50000 0.00000 0.77640 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.24215 1.00000
  O2 O 0.00000 0.00000 0.75785 1.00000
  O3 O 0.50000 0.50000 0.25002 1.00000
  O4 O 0.50000 0.50000 0.74998 1.00000
  O5 O 0.00000 0.50000 0.00000 1.00000
  O6 O 0.00000 0.50000 0.50000 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
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