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Cs3BAsP

Alexandria ALEX

Alex-ID: agm003209136 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Cs3BAsP
Alex-ID
agm003209136
Elements
4
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
473.76
ų
Cell a
7.0899
Å
Cell b
7.0899
Å
Cell c
10.0430
Å
α angle
75.78
°
β angle
75.78
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3BAsP
Cs
6.00 · 50.0%
B
2.00 · 16.7%
As
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3882
eV/atom
Corrected total energy
-43.2712
eV
Raw total energy
-43.2712
eV

Electronic Structure

Indirect band gap
1.5747
eV
Direct band gap
1.6739
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_188_spg9

Decomposition

Cs3BAsP

Computed at

2021-12-04 03:54:20.758907

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: agm003209136).

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 agm003209136
data_agm003209136
_cell_length_a     7.08988
_cell_length_b     7.08988
_cell_length_c     10.04301
_cell_angle_alpha  75.78122
_cell_angle_beta   75.78122
_cell_angle_gamma  89.26449
_cell_volume       473.76295
_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 0.74617 0.85005 0.97956 1.00000
  Cs2 Cs 0.15263 0.25955 0.52384 1.00000
  Cs3 Cs 0.25955 0.15263 0.02384 1.00000
  Cs4 Cs 0.85005 0.74617 0.47956 1.00000
  Cs5 Cs 0.34684 0.65766 0.75378 1.00000
  Cs6 Cs 0.65766 0.34684 0.25378 1.00000
  B1 B 0.70713 0.28267 0.74690 1.00000
  B2 B 0.28267 0.70713 0.24690 1.00000
  As1 As 0.83266 0.40471 0.85306 1.00000
  As2 As 0.40471 0.83266 0.35306 1.00000
  P1 P 0.59539 0.16155 0.64909 1.00000
  P2 P 0.16155 0.59539 0.14909 1.00000
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