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ZrMn2BiH8

Alexandria ALEX

Alex-ID: agm007495231 · Space group: P-1 (#2)

Basic Information

Formula
ZrMn2BiH8
Alex-ID
agm007495231
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.77
ų
Cell a
5.0105
Å
Cell b
4.8774
Å
Cell c
6.1467
Å
α angle
67.00
°
β angle
75.89
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn2BiH8
Zr
1.00 · 8.3%
Mn
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-56.7246
eV
Raw total energy
-56.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.7169
Total magnetisation
3.0849
μB

Additional Information

Prototype ID

ABC2D8_23_spg2

Decomposition

MnH2 ZrMnH5 Mn4H3 BiH2

Computed at

2025-05-28 05:15:28

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: agm007495231).

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 agm007495231
data_agm007495231
_cell_length_a     5.01050
_cell_length_b     4.87736
_cell_length_c     6.14670
_cell_angle_alpha  67.00009
_cell_angle_beta   75.88546
_cell_angle_gamma  60.20936
_cell_volume       119.76603
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.34602 0.34373 0.96573 1.00000
  Mn2 Mn 0.65398 0.65627 0.03427 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.35895 0.48720 0.67995 1.00000
  H2 H 0.98951 0.45604 0.88043 1.00000
  H3 H 0.64105 0.51280 0.32005 1.00000
  H4 H 0.40687 0.69548 0.84849 1.00000
  H5 H 0.59313 0.30452 0.15151 1.00000
  H6 H 0.64253 0.03998 0.84729 1.00000
  H7 H 0.35747 0.96002 0.15271 1.00000
  H8 H 0.01049 0.54396 0.11957 1.00000
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