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MgCu2BiH8

Alexandria ALEX

Alex-ID: agm007751298 · Space group: P1 (#1)

Basic Information

Formula
MgCu2BiH8
Alex-ID
agm007751298
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.29
ų
Cell a
4.9730
Å
Cell b
5.0433
Å
Cell c
7.4025
Å
α angle
100.38
°
β angle
98.24
°
γ angle
126.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2BiH8
Mg
1.00 · 8.3%
Cu
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2638
eV/atom
Formation energy
0.1554
eV/atom
Corrected total energy
-37.8488
eV
Raw total energy
-37.8488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_249_spg5

Decomposition

MgH6 Cu BiH2

Computed at

2024-02-10 17:52:25

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: agm007751298).

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 agm007751298
data_agm007751298
_cell_length_a     4.97298
_cell_length_b     5.04328
_cell_length_c     7.40249
_cell_angle_alpha  100.38101
_cell_angle_beta   98.24431
_cell_angle_gamma  126.00573
_cell_volume       140.29006
_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 0.70978 0.48458 0.85794 1.00000
  Cu1 Cu 0.80153 0.14388 0.08566 1.00000
  Cu2 Cu 0.36895 0.74927 0.71987 1.00000
  Bi1 Bi 0.68054 0.82723 0.40610 1.00000
  H1 H 0.83990 0.85179 0.08899 1.00000
  H2 H 0.76536 0.43804 0.11814 1.00000
  H3 H 0.38832 0.90281 0.53982 1.00000
  H4 H 0.65402 0.12566 0.27762 1.00000
  H5 H 0.77507 0.09907 0.85330 1.00000
  H6 H 0.24290 0.43680 0.21228 1.00000
  H7 H 0.08241 0.77564 0.76727 1.00000
  H8 H 0.32714 0.40082 0.67837 1.00000
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