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Ba5Bi2P

Alexandria ALEX

Alex-ID: agm005898596 · Space group: C2/c (#15)

Basic Information

Formula
Ba5Bi2P
Alex-ID
agm005898596
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
727.75
ų
Cell a
8.1239
Å
Cell b
9.3212
Å
Cell c
10.4642
Å
α angle
94.38
°
β angle
112.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Bi2P
Ba
10.00 · 62.5%
Bi
4.00 · 25.0%
P
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.8876
eV/atom
Corrected total energy
-59.7726
eV
Raw total energy
-59.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
6.0139
Total magnetisation
1.8697
μB

Additional Information

Prototype ID

AB2C5_167_spg15

Decomposition

Ba5Bi2P

Computed at

2023-09-03 16:38:51

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: agm005898596).

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 agm005898596
data_agm005898596
_cell_length_a     8.12388
_cell_length_b     9.32116
_cell_length_c     10.46424
_cell_angle_alpha  94.38183
_cell_angle_beta   112.84091
_cell_angle_gamma  90.00001
_cell_volume       727.74518
_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 0.53472 0.57420 0.81087 1.00000
  Ba2 Ba 0.07933 0.75000 1.00000 1.00000
  Ba3 Ba 0.92067 0.25000 0.00000 1.00000
  Ba4 Ba 0.84919 0.69429 0.55968 1.00000
  Ba5 Ba 0.15081 0.30571 0.44032 1.00000
  Ba6 Ba 0.71048 0.19429 0.55968 1.00000
  Ba7 Ba 0.28952 0.80571 0.44032 1.00000
  Ba8 Ba 0.46528 0.42580 0.18913 1.00000
  Ba9 Ba 0.27614 0.07420 0.81087 1.00000
  Ba10 Ba 0.72386 0.92580 0.18913 1.00000
  Bi1 Bi 0.11095 0.43279 0.79708 1.00000
  Bi2 Bi 0.68613 0.93279 0.79708 1.00000
  Bi3 Bi 0.88905 0.56721 0.20292 1.00000
  Bi4 Bi 0.31387 0.06721 0.20292 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
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