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Ba5Bi2TeP

Alexandria ALEX

Alex-ID: agm005178454 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba5Bi2TeP
Alex-ID
agm005178454
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
423.88
ų
Cell a
5.7159
Å
Cell b
8.4483
Å
Cell c
10.1519
Å
α angle
114.59
°
β angle
106.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Bi2TeP
Ba
5.00 · 55.6%
Bi
2.00 · 22.2%
Te
1.00 · 11.1%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-0.9324
eV/atom
Corrected total energy
-34.3192
eV
Raw total energy
-34.3192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6560
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Ba4Bi2Te BaP

Computed at

2023-01-17 21:20:20.915108

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: agm005178454).

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 agm005178454
data_agm005178454
_cell_length_a     5.71593
_cell_length_b     8.44829
_cell_length_c     10.15194
_cell_angle_alpha  114.58815
_cell_angle_beta   106.35090
_cell_angle_gamma  90.00000
_cell_volume       423.88103
_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 0.63642 0.88257 0.27283 1.00000
  Ba2 Ba 0.36358 0.11743 0.72717 1.00000
  Ba3 Ba 0.36358 0.60974 0.72717 1.00000
  Ba4 Ba 0.63642 0.39026 0.27283 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.19831 0.19831 0.39662 1.00000
  Bi2 Bi 0.80169 0.80169 0.60338 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
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