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HEAS Data Platform · Materials Science Database

Ba4ZnBi4

Alexandria ALEX

Alex-ID: agm006038587 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Ba4ZnBi4
Alex-ID
agm006038587
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
764.95
ų
Cell a
7.3301
Å
Cell b
10.2155
Å
Cell c
10.2155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4ZnBi4
Ba
8.00 · 44.4%
Zn
2.00 · 11.1%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.7269
eV/atom
Corrected total energy
-62.0709
eV
Raw total energy
-62.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.5025
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

Ba2ZnBi2 BaBi

Computed at

2023-08-11 01:17:36.047790

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: agm006038587).

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 agm006038587
data_agm006038587
_cell_length_a     7.33015
_cell_length_b     10.21551
_cell_length_c     10.21551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       764.94913
_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
  Ba1 Ba 0.29455 0.26177 0.99968 1.00000
  Ba2 Ba 0.79455 0.50032 0.76177 1.00000
  Ba3 Ba 0.29455 0.73823 0.00032 1.00000
  Ba4 Ba 0.20545 0.23823 0.50032 1.00000
  Ba5 Ba 0.70545 0.99968 0.73823 1.00000
  Ba6 Ba 0.20545 0.76177 0.49968 1.00000
  Ba7 Ba 0.79455 0.49968 0.23823 1.00000
  Ba8 Ba 0.70545 0.00032 0.26177 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.70815 0.73410 0.49960 1.00000
  Bi2 Bi 0.70815 0.26590 0.50040 1.00000
  Bi3 Bi 0.20815 0.99960 0.76590 1.00000
  Bi4 Bi 0.79185 0.23410 0.99960 1.00000
  Bi5 Bi 0.79185 0.76590 0.00040 1.00000
  Bi6 Bi 0.29185 0.49960 0.26590 1.00000
  Bi7 Bi 0.29185 0.50040 0.73410 1.00000
  Bi8 Bi 0.20815 0.00040 0.23410 1.00000
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