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Ca4ZnBi3

Alexandria ALEX

Alex-ID: agm006095751 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca4ZnBi3
Alex-ID
agm006095751
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
492.96
ų
Cell a
6.4910
Å
Cell b
9.2994
Å
Cell c
9.2994
Å
α angle
83.00
°
β angle
69.57
°
γ angle
69.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ZnBi3
Ca
8.00 · 50.0%
Zn
2.00 · 12.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.5993
eV/atom
Corrected total energy
-51.4476
eV
Raw total energy
-51.4476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Ca16Bi11 Ca9Zn4Bi9 CaZn11

Computed at

2023-09-15 08:11:58.688047

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: agm006095751).

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 agm006095751
data_agm006095751
_cell_length_a     6.49098
_cell_length_b     9.29939
_cell_length_c     9.29939
_cell_angle_alpha  83.00394
_cell_angle_beta   69.57384
_cell_angle_gamma  69.57383
_cell_volume       492.96074
_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 0.42440 0.29894 0.85225 1.00000
  Ca2 Ca 0.57560 0.70106 0.14775 1.00000
  Ca3 Ca 0.72335 0.85225 0.70106 1.00000
  Ca4 Ca 0.07560 0.14775 0.70106 1.00000
  Ca5 Ca 0.27666 0.14775 0.29894 1.00000
  Ca6 Ca 0.92440 0.85225 0.29894 1.00000
  Ca7 Ca 0.77665 0.29894 0.14775 1.00000
  Ca8 Ca 0.22334 0.70106 0.85225 1.00000
  Zn1 Zn 0.75000 0.50000 0.50000 1.00000
  Zn2 Zn 0.25000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75000 0.00000 0.00000 1.00000
  Bi2 Bi 0.25000 0.00000 0.00000 1.00000
  Bi3 Bi 0.33546 0.82908 0.50000 1.00000
  Bi4 Bi 0.66454 0.17092 0.50000 1.00000
  Bi5 Bi 0.16454 0.50000 0.17092 1.00000
  Bi6 Bi 0.83546 0.50000 0.82908 1.00000
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