Navigation

HEAS Data Platform · Materials Science Database

Cs8BiP2

Alexandria ALEX

Alex-ID: agm005950751 · Space group: Immm (#71)

Basic Information

Formula
Cs8BiP2
Alex-ID
agm005950751
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
535.63
ų
Cell a
5.9917
Å
Cell b
9.5911
Å
Cell c
10.9017
Å
α angle
116.10
°
β angle
105.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8BiP2
Cs
8.00 · 72.7%
Bi
1.00 · 9.1%
P
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.1744
eV/atom
Corrected total energy
-23.4702
eV
Raw total energy
-23.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
15.5241
Total magnetisation
1.0759
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

Cs5P4 Cs3Bi Cs

Computed at

2023-10-20 09:11:34

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: agm005950751).

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 agm005950751
data_agm005950751
_cell_length_a     5.99173
_cell_length_b     9.59112
_cell_length_c     10.90170
_cell_angle_alpha  116.09735
_cell_angle_beta   105.95052
_cell_angle_gamma  89.99998
_cell_volume       535.63111
_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
  Cs1 Cs 0.66540 0.88328 0.33080 1.00000
  Cs2 Cs 0.33460 0.55247 0.66920 1.00000
  Cs3 Cs 0.15243 0.15245 0.30486 1.00000
  Cs4 Cs 1.00000 0.30191 1.00000 1.00000
  Cs5 Cs 0.84757 0.84755 0.69514 1.00000
  Cs6 Cs 0.66540 0.44753 0.33080 1.00000
  Cs7 Cs 0.33460 0.11672 0.66920 1.00000
  Cs8 Cs 0.00000 0.69809 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  P1 P 0.18224 0.68224 0.36448 1.00000
  P2 P 0.81776 0.31776 0.63552 1.00000
Get direct link