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Ca6Bi2HN

Alexandria ALEX

Alex-ID: agm007258904 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca6Bi2HN
Alex-ID
agm007258904
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
251.52
ų
Cell a
7.0854
Å
Cell b
7.0854
Å
Cell c
7.0854
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Bi2HN
Ca
6.00 · 60.0%
Bi
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.7750
eV/atom
Corrected total energy
-38.7167
eV
Raw total energy
-38.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.0691
Total magnetisation
0.5055
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Ca2Bi CaH2 Ca3BiN Ca

Computed at

2024-03-16 09:46:46.513985

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: agm007258904).

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 agm007258904
data_agm007258904
_cell_length_a     7.08536
_cell_length_b     7.08536
_cell_length_c     7.08536
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       251.51859
_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
  Ca1 Ca 0.75957 0.24043 0.24043 1.00000
  Ca2 Ca 0.24043 0.24043 0.75957 1.00000
  Ca3 Ca 0.75957 0.24043 0.75957 1.00000
  Ca4 Ca 0.24043 0.75957 0.24043 1.00000
  Ca5 Ca 0.75957 0.75957 0.24043 1.00000
  Ca6 Ca 0.24043 0.75957 0.75957 1.00000
  Bi1 Bi 0.25000 0.25000 0.25000 1.00000
  Bi2 Bi 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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