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Ca6Ni2Bi

Alexandria ALEX

Alex-ID: agm005808403 · Space group: Immm (#71)

Basic Information

Formula
Ca6Ni2Bi
Alex-ID
agm005808403
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
520.77
ų
Cell a
8.7859
Å
Cell b
8.7859
Å
Cell c
8.7859
Å
α angle
106.48
°
β angle
112.23
°
γ angle
109.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ni2Bi
Ca
12.00 · 66.7%
Ni
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.3024
eV/atom
Corrected total energy
-60.3657
eV
Raw total energy
-60.3657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.9991
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ca2Bi Ca2Ni

Computed at

2023-07-06 14:02:41.372207

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: agm005808403).

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 agm005808403
data_agm005808403
_cell_length_a     8.78594
_cell_length_b     8.78595
_cell_length_c     8.78594
_cell_angle_alpha  106.47571
_cell_angle_beta   112.23257
_cell_angle_gamma  109.75653
_cell_volume       520.76725
_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 0.52404 0.81637 0.70767 1.00000
  Ca2 Ca 0.47596 0.18363 0.29233 1.00000
  Ca3 Ca 0.10870 0.81637 0.29233 1.00000
  Ca4 Ca 0.89130 0.18363 0.70767 1.00000
  Ca5 Ca 0.78414 0.01420 0.23006 1.00000
  Ca6 Ca 0.21586 0.98580 0.76994 1.00000
  Ca7 Ca 0.21586 0.44592 0.23006 1.00000
  Ca8 Ca 0.78414 0.55408 0.76994 1.00000
  Ca9 Ca 0.69633 0.32319 0.01951 1.00000
  Ca10 Ca 0.30367 0.67681 0.98049 1.00000
  Ca11 Ca 0.30367 0.32319 0.62686 1.00000
  Ca12 Ca 0.69633 0.67681 0.37314 1.00000
  Ni1 Ni 0.50000 0.11161 0.61161 1.00000
  Ni2 Ni 0.50000 0.88839 0.38839 1.00000
  Ni3 Ni 0.61630 0.61630 1.00000 1.00000
  Ni4 Ni 0.38370 0.38370 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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