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Cs2Ca(BSe3)2

Alexandria ALEX

Alex-ID: agm004577945 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Ca(BSe3)2
Alex-ID
agm004577945
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.22
ų
Cell a
6.1446
Å
Cell b
7.3556
Å
Cell c
10.5224
Å
α angle
116.07
°
β angle
90.00
°
γ angle
114.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ca(BSe3)2
Cs
2.00 · 18.2%
Ca
1.00 · 9.1%
B
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.7021
eV/atom
Corrected total energy
-45.7367
eV
Raw total energy
-45.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.6857
Total magnetisation
0.1407
μB

Additional Information

Prototype ID

AB2C2D6_286_spg12

Decomposition

CsBSe3 Cs3BSe3 Cs4(BSe)9 CaSe

Computed at

2022-06-23 05:00:50.699761

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: agm004577945).

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 agm004577945
data_agm004577945
_cell_length_a     6.14462
_cell_length_b     7.35558
_cell_length_c     10.52239
_cell_angle_alpha  116.06563
_cell_angle_beta   90.00000
_cell_angle_gamma  114.68850
_cell_volume       378.22060
_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 0.69142 0.38283 0.14238 1.00000
  Cs2 Cs 0.30858 0.61717 0.85762 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  B1 B 0.90569 0.81137 0.70591 1.00000
  B2 B 0.09431 0.18863 0.29409 1.00000
  Se1 Se 0.75036 0.50071 0.66108 1.00000
  Se2 Se 0.22918 0.96879 0.24840 1.00000
  Se3 Se 0.26039 0.03121 0.75160 1.00000
  Se4 Se 0.77082 0.03121 0.75160 1.00000
  Se5 Se 0.73961 0.96879 0.24840 1.00000
  Se6 Se 0.24964 0.49929 0.33892 1.00000
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