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NiBi(H3Ir)2

Alexandria ALEX

Alex-ID: agm007704564 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NiBi(H3Ir)2
Alex-ID
agm007704564
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.47
ų
Cell a
4.9196
Å
Cell b
7.0836
Å
Cell c
6.5431
Å
α angle
72.38
°
β angle
83.45
°
γ angle
84.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBi(H3Ir)2
Ni
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-92.1107
eV
Raw total energy
-92.1107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
11.6209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2546_spg2

Decomposition

Bi3Ir BiH9 NiH Ir

Computed at

2024-03-05 17:59:40.638801

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: agm007704564).

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 agm007704564
data_agm007704564
_cell_length_a     4.91963
_cell_length_b     7.08364
_cell_length_c     6.54306
_cell_angle_alpha  72.37570
_cell_angle_beta   83.45413
_cell_angle_gamma  84.61068
_cell_volume       215.47330
_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 0.75897 0.56414 0.43004 1.00000
  Ni2 Ni 0.24103 0.43586 0.56996 1.00000
  Bi1 Bi 0.74387 0.82569 0.02268 1.00000
  Bi2 Bi 0.25613 0.17431 0.97732 1.00000
  H1 H 0.71680 0.43583 0.94882 1.00000
  H2 H 0.87164 0.04020 0.60687 1.00000
  H3 H 0.28320 0.56417 0.05118 1.00000
  H4 H 0.12836 0.95980 0.39313 1.00000
  H5 H 0.71049 0.14218 0.30739 1.00000
  H6 H 0.65751 0.76351 0.54350 1.00000
  H7 H 0.28951 0.85782 0.69261 1.00000
  H8 H 0.34249 0.23649 0.45650 1.00000
  H9 H 0.46302 0.55064 0.34102 1.00000
  H10 H 0.07156 0.65671 0.43082 1.00000
  H11 H 0.53698 0.44936 0.65898 1.00000
  H12 H 0.92844 0.34329 0.56918 1.00000
  Ir1 Ir 0.00160 0.21268 0.37500 1.00000
  Ir2 Ir 0.48606 0.62985 0.80264 1.00000
  Ir3 Ir 0.99840 0.78732 0.62500 1.00000
  Ir4 Ir 0.51394 0.37015 0.19736 1.00000
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