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Ca2Ni2Bi4Rh

Alexandria ALEX

Alex-ID: agm026600216 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ni2Bi4Rh
Alex-ID
agm026600216
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.98
ų
Cell a
8.2245
Å
Cell b
8.2245
Å
Cell c
6.6822
Å
α angle
73.99
°
β angle
73.99
°
γ angle
30.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ni2Bi4Rh
Ca
2.00 · 22.2%
Ni
2.00 · 22.2%
Bi
4.00 · 44.4%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-41.5993
eV
Raw total energy
-41.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_240_spg12

Decomposition

Ca11Bi10 CaBi2 Bi2Rh Ni

Computed at

2024-11-09 13:48:38.342261

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: agm026600216).

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 agm026600216
data_agm026600216
_cell_length_a     8.22447
_cell_length_b     8.22447
_cell_length_c     6.68221
_cell_angle_alpha  73.99158
_cell_angle_beta   73.99158
_cell_angle_gamma  30.67750
_cell_volume       220.98102
_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 0.86981 0.86981 0.66716 1.00000
  Ca2 Ca 0.13019 0.13019 0.33284 1.00000
  Ni1 Ni 0.29542 0.29542 0.43237 1.00000
  Ni2 Ni 0.70458 0.70458 0.56763 1.00000
  Bi1 Bi 0.81079 0.81079 0.17939 1.00000
  Bi2 Bi 0.18921 0.18921 0.82061 1.00000
  Bi3 Bi 0.47073 0.47073 0.27181 1.00000
  Bi4 Bi 0.52927 0.52927 0.72819 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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