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Ni4BiH2

Alexandria ALEX

Alex-ID: agm006403085 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Ni4BiH2
Alex-ID
agm006403085
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
156.37
ų
Cell a
6.5868
Å
Cell b
6.5868
Å
Cell c
3.6041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4BiH2
Ni
8.00 · 57.1%
Bi
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2710
eV/atom
Formation energy
0.1999
eV/atom
Corrected total energy
-64.1927
eV
Raw total energy
-64.1927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

NiBi2 Ni NiH

Computed at

2024-06-24 12:00:23.932702

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: agm006403085).

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 agm006403085
data_agm006403085
_cell_length_a     6.58684
_cell_length_b     6.58684
_cell_length_c     3.60408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.36830
_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
  Ni1 Ni 0.69009 0.00404 0.00000 1.00000
  Ni2 Ni 0.30991 0.99596 0.00000 1.00000
  Ni3 Ni 0.50404 0.80991 0.50000 1.00000
  Ni4 Ni 0.49596 0.19009 0.50000 1.00000
  Ni5 Ni 0.19009 0.49596 0.50000 1.00000
  Ni6 Ni 0.80991 0.50404 0.50000 1.00000
  Ni7 Ni 0.00404 0.69009 0.00000 1.00000
  Ni8 Ni 0.99596 0.30991 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  H1 H 0.23022 0.76978 0.00000 1.00000
  H2 H 0.76978 0.23022 0.00000 1.00000
  H3 H 0.26978 0.26978 0.50000 1.00000
  H4 H 0.73022 0.73022 0.50000 1.00000
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