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Cs3(BAs2)2

Alexandria ALEX

Alex-ID: agm003340802 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(BAs2)2
Alex-ID
agm003340802
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.78
ų
Cell a
6.7751
Å
Cell b
9.2849
Å
Cell c
9.2849
Å
α angle
65.25
°
β angle
80.33
°
γ angle
80.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(BAs2)2
Cs
6.00 · 33.3%
B
4.00 · 22.2%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3718
eV/atom
Formation energy
-0.0120
eV/atom
Corrected total energy
-69.2612
eV
Raw total energy
-69.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2960
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3C4_317_spg15

Decomposition

Cs2As3 B6As CsAs

Computed at

2022-01-27 00:17:05.456422

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: agm003340802).

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 agm003340802
data_agm003340802
_cell_length_a     6.77511
_cell_length_b     9.28492
_cell_length_c     9.28492
_cell_angle_alpha  65.25114
_cell_angle_beta   80.33046
_cell_angle_gamma  80.33046
_cell_volume       519.77712
_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 0.94595 0.99437 0.23252 1.00000
  Cs2 Cs 0.55405 0.76748 0.00563 1.00000
  Cs3 Cs 0.05405 0.00563 0.76748 1.00000
  Cs4 Cs 0.44595 0.23252 0.99437 1.00000
  Cs5 Cs 0.25000 0.57322 0.42678 1.00000
  Cs6 Cs 0.75000 0.42678 0.57322 1.00000
  B1 B 0.52051 0.17109 0.37094 1.00000
  B2 B 0.97949 0.62906 0.82891 1.00000
  B3 B 0.47949 0.82891 0.62906 1.00000
  B4 B 0.02051 0.37094 0.17109 1.00000
  As1 As 0.42808 0.94528 0.38468 1.00000
  As2 As 0.07192 0.61532 0.05472 1.00000
  As3 As 0.57192 0.05472 0.61532 1.00000
  As4 As 0.92808 0.38468 0.94528 1.00000
  As5 As 0.19345 0.22611 0.36769 1.00000
  As6 As 0.30655 0.63231 0.77389 1.00000
  As7 As 0.80655 0.77389 0.63231 1.00000
  As8 As 0.69345 0.36769 0.22611 1.00000
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