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CaZnBi

Alexandria ALEX

Alex-ID: agm005663529 · Space group: C2/m (#12)

Basic Information

Formula
CaZnBi
Alex-ID
agm005663529
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.17
ų
Cell a
4.5923
Å
Cell b
5.4088
Å
Cell c
8.0314
Å
α angle
107.67
°
β angle
90.00
°
γ angle
115.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnBi
Ca
2.00 · 33.3%
Zn
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-16.5015
eV
Raw total energy
-16.5014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0872
eV
DOS at Fermi level
2.1605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_708_spg8

Decomposition

Ca9Zn4Bi9 CaZn11 CaBi2

Computed at

2023-06-17 02:32:51.782359

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: agm005663529).

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 agm005663529
data_agm005663529
_cell_length_a     4.59234
_cell_length_b     5.40884
_cell_length_c     8.03135
_cell_angle_alpha  107.67286
_cell_angle_beta   90.00000
_cell_angle_gamma  115.12040
_cell_volume       170.16827
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.15502 0.31004 0.38609 1.00000
  Zn2 Zn 0.84498 0.68996 0.61391 1.00000
  Bi1 Bi 0.75648 0.51297 0.22957 1.00000
  Bi2 Bi 0.24352 0.48703 0.77043 1.00000
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