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Mg4Bi2H3

Alexandria ALEX

Alex-ID: agm007268233 · Space group: P2_1 (#4)

Basic Information

Formula
Mg4Bi2H3
Alex-ID
agm007268233
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
336.99
ų
Cell a
4.8184
Å
Cell b
6.7669
Å
Cell c
10.5585
Å
α angle
78.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Bi2H3
Mg
8.00 · 44.4%
Bi
4.00 · 22.2%
H
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-50.2788
eV
Raw total energy
-50.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
3.9976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2595_spg4

Decomposition

Mg3Bi2 Bi MgH2

Computed at

2024-03-26 02:58:21.312930

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: agm007268233).

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 agm007268233
data_agm007268233
_cell_length_a     4.81836
_cell_length_b     6.76688
_cell_length_c     10.55851
_cell_angle_alpha  78.19931
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.98696
_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 0.27467 0.08832 0.07797 1.00000
  Mg2 Mg 0.77467 0.91168 0.92203 1.00000
  Mg3 Mg 0.76484 0.39095 0.91547 1.00000
  Mg4 Mg 0.26484 0.60905 0.08453 1.00000
  Mg5 Mg 0.64552 0.09960 0.59821 1.00000
  Mg6 Mg 0.29508 0.41190 0.40454 1.00000
  Mg7 Mg 0.14552 0.90040 0.40179 1.00000
  Mg8 Mg 0.79508 0.58810 0.59546 1.00000
  Bi1 Bi 0.14072 0.21557 0.75012 1.00000
  Bi2 Bi 0.84028 0.30357 0.21460 1.00000
  Bi3 Bi 0.64072 0.78443 0.24988 1.00000
  Bi4 Bi 0.34028 0.69643 0.78540 1.00000
  H1 H 0.58277 0.13488 0.96657 1.00000
  H2 H 0.08277 0.86512 0.03343 1.00000
  H3 H 0.35193 0.10745 0.46510 1.00000
  H4 H 0.85193 0.89255 0.53490 1.00000
  H5 H 0.60648 0.39304 0.51930 1.00000
  H6 H 0.10648 0.60696 0.48070 1.00000
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