MnBi2H9
Alexandria ALEXAlex-ID: agm071292528 · Space group: P4_332 (#212)
Basic Information
Formula
MnBi2H9
Alex-ID
agm071292528
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
649.59
ų
Cell a
8.6606
Å
Cell b
8.6606
Å
Cell c
8.6606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnBi2H9
Mn
4.00 · 8.3%
Bi
8.00 · 16.7%
H
36.00 · 75.0%
Energy & Stability
Energy above hull
0.3946
eV/atom
Formation energy
0.3382
eV/atom
Corrected total energy
-168.1234
eV
Raw total energy
-168.1234
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.5252
Total magnetisation
11.3511
μB
Additional Information
Prototype ID
AB2C9_357_spg212
Decomposition
BiH2 BiH9 MnH2
Computed at
2024-08-06 22:02:16.492427
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: agm071292528).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071292528
data_agm071292528
_cell_length_a 8.66058
_cell_length_b 8.66058
_cell_length_c 8.66058
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 649.59196
_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 0.12500 0.12500 0.12500 1.00000
Mn2 Mn 0.37500 0.87500 0.62500 1.00000
Mn3 Mn 0.87500 0.62500 0.37500 1.00000
Mn4 Mn 0.62500 0.37500 0.87500 1.00000
Bi1 Bi 0.92874 0.92874 0.92874 1.00000
Bi2 Bi 0.57126 0.07126 0.42874 1.00000
Bi3 Bi 0.07126 0.42874 0.57126 1.00000
Bi4 Bi 0.42874 0.57126 0.07126 1.00000
Bi5 Bi 0.17874 0.67874 0.82126 1.00000
Bi6 Bi 0.32126 0.32126 0.32126 1.00000
Bi7 Bi 0.67874 0.82126 0.17874 1.00000
Bi8 Bi 0.82126 0.17874 0.67874 1.00000
H1 H 0.12500 0.73650 0.51350 1.00000
H2 H 0.37500 0.26350 0.01350 1.00000
H3 H 0.87500 0.23650 0.98650 1.00000
H4 H 0.62500 0.76350 0.48650 1.00000
H5 H 0.51350 0.12500 0.73650 1.00000
H6 H 0.01350 0.37500 0.26350 1.00000
H7 H 0.98650 0.87500 0.23650 1.00000
H8 H 0.48650 0.62500 0.76350 1.00000
H9 H 0.73650 0.51350 0.12500 1.00000
H10 H 0.26350 0.01350 0.37500 1.00000
H11 H 0.23650 0.98650 0.87500 1.00000
H12 H 0.76350 0.48650 0.62500 1.00000
H13 H 0.12500 0.25624 0.99376 1.00000
H14 H 0.37500 0.74376 0.49376 1.00000
H15 H 0.87500 0.75624 0.50624 1.00000
H16 H 0.62500 0.24376 0.00624 1.00000
H17 H 0.99376 0.12500 0.25624 1.00000
H18 H 0.49376 0.37500 0.74376 1.00000
H19 H 0.50624 0.87500 0.75624 1.00000
H20 H 0.00624 0.62500 0.24376 1.00000
H21 H 0.25624 0.99376 0.12500 1.00000
H22 H 0.74376 0.49376 0.37500 1.00000
H23 H 0.75624 0.50624 0.87500 1.00000
H24 H 0.24376 0.00624 0.62500 1.00000
H25 H 0.12500 0.79863 0.45137 1.00000
H26 H 0.37500 0.20137 0.95137 1.00000
H27 H 0.87500 0.29863 0.04863 1.00000
H28 H 0.62500 0.70137 0.54863 1.00000
H29 H 0.45137 0.12500 0.79863 1.00000
H30 H 0.95137 0.37500 0.20137 1.00000
H31 H 0.04863 0.87500 0.29863 1.00000
H32 H 0.54863 0.62500 0.70137 1.00000
H33 H 0.79863 0.45137 0.12500 1.00000
H34 H 0.20137 0.95137 0.37500 1.00000
H35 H 0.29863 0.04863 0.87500 1.00000
H36 H 0.70137 0.54863 0.62500 1.00000
