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CsHg2BSe4

Alexandria ALEX

Alex-ID: agm004774033 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
CsHg2BSe4
Alex-ID
agm004774033
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
249.40
ų
Cell a
6.4771
Å
Cell b
7.0158
Å
Cell c
7.0158
Å
α angle
82.66
°
β angle
62.51
°
γ angle
62.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg2BSe4
Cs
1.00 · 12.5%
Hg
2.00 · 25.0%
B
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.3883
eV/atom
Corrected total energy
-25.3247
eV
Raw total energy
-25.3247
eV

Electronic Structure

Indirect band gap
0.8735
eV
Direct band gap
0.9261
eV
DOS at Fermi level
-0.0622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

Cs2B2Se7 Cs2Hg3Se4 HgSe Cs4(BSe)9

Computed at

2022-07-17 22:31:06.343999

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: agm004774033).

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 agm004774033
data_agm004774033
_cell_length_a     6.47714
_cell_length_b     7.01578
_cell_length_c     7.01578
_cell_angle_alpha  82.66410
_cell_angle_beta   62.50879
_cell_angle_gamma  62.50879
_cell_volume       249.39607
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.67002 0.32998 1.00000
  Hg2 Hg 0.50000 0.32998 0.67002 1.00000
  B1 B 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.66894 0.53220 0.78688 1.00000
  Se2 Se 0.33106 0.21312 0.46780 1.00000
  Se3 Se 0.98803 0.46780 0.21312 1.00000
  Se4 Se 0.01197 0.78688 0.53220 1.00000
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