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MnBiH6

Alexandria ALEX

Alex-ID: agm079696022 · Space group: R3 (#146)

Basic Information

Formula
MnBiH6
Alex-ID
agm079696022
Elements
3
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
78.43
ų
Cell a
4.5929
Å
Cell b
4.5938
Å
Cell c
5.0444
Å
α angle
62.93
°
β angle
62.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBiH6
Mn
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.1639
eV/atom
Corrected total energy
-31.1776
eV
Raw total energy
-31.1776
eV

Electronic Structure

Indirect band gap
0.6576
eV
Direct band gap
1.1874
eV
DOS at Fermi level
-0.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

BiH2 BiH9 MnH2

Computed at

2025-06-26 21:43:37

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: agm079696022).

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 agm079696022
data_agm079696022
_cell_length_a     4.59290
_cell_length_b     4.59379
_cell_length_c     5.04444
_cell_angle_alpha  62.92568
_cell_angle_beta   62.94728
_cell_angle_gamma  59.99894
_cell_volume       78.42695
_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
  Mn1 Mn 0.97473 0.97471 0.07578 1.00000
  Bi1 Bi 0.72845 0.72847 0.81444 1.00000
  H1 H 0.06988 0.20122 0.15626 1.00000
  H2 H 0.60188 0.14654 0.29708 1.00000
  H3 H 0.14654 0.95432 0.29737 1.00000
  H4 H 0.20147 0.57269 0.15627 1.00000
  H5 H 0.57269 0.07014 0.15565 1.00000
  H6 H 0.95436 0.60190 0.29715 1.00000
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