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Ca6Zn2Bi

Alexandria ALEX

Alex-ID: agm005805378 · Space group: Immm (#71)

Basic Information

Formula
Ca6Zn2Bi
Alex-ID
agm005805378
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
568.79
ų
Cell a
9.0449
Å
Cell b
9.0449
Å
Cell c
9.0449
Å
α angle
107.00
°
β angle
110.26
°
γ angle
111.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Zn2Bi
Ca
12.00 · 66.7%
Zn
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3452
eV/atom
Corrected total energy
-43.1127
eV
Raw total energy
-43.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
13.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ca2Bi Ca5Zn3 Ca

Computed at

2023-07-06 13:48:37.604630

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: agm005805378).

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 agm005805378
data_agm005805378
_cell_length_a     9.04486
_cell_length_b     9.04486
_cell_length_c     9.04486
_cell_angle_alpha  106.99749
_cell_angle_beta   110.25938
_cell_angle_gamma  111.18617
_cell_volume       568.78696
_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 0.54199 0.72629 0.81570 1.00000
  Ca2 Ca 0.45801 0.27371 0.18430 1.00000
  Ca3 Ca 0.08941 0.27371 0.81570 1.00000
  Ca4 Ca 0.91059 0.72629 0.18430 1.00000
  Ca5 Ca 0.78822 0.75737 0.54560 1.00000
  Ca6 Ca 0.21178 0.24263 0.45440 1.00000
  Ca7 Ca 0.21178 0.75737 0.96915 1.00000
  Ca8 Ca 0.78822 0.24263 0.03085 1.00000
  Ca9 Ca 0.70882 0.38631 0.67749 1.00000
  Ca10 Ca 0.29118 0.61369 0.32251 1.00000
  Ca11 Ca 0.29118 0.96868 0.67749 1.00000
  Ca12 Ca 0.70882 0.03132 0.32251 1.00000
  Zn1 Zn 0.50000 0.38343 0.88343 1.00000
  Zn2 Zn 0.50000 0.61657 0.11657 1.00000
  Zn3 Zn 0.63014 0.00000 0.63014 1.00000
  Zn4 Zn 0.36986 1.00000 0.36986 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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