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Cs2HSeF

Alexandria ALEX

Alex-ID: agm007388100 · Space group: Cm (#8)

Basic Information

Formula
Cs2HSeF
Alex-ID
agm007388100
Elements
4
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
154.76
ų
Cell a
4.4855
Å
Cell b
4.4855
Å
Cell c
8.9054
Å
α angle
75.85
°
β angle
104.15
°
γ angle
115.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HSeF
Cs
2.00 · 40.0%
H
1.00 · 20.0%
Se
1.00 · 20.0%
F
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.5736
eV/atom
Corrected total energy
-17.7319
eV
Raw total energy
-17.7319
eV

Electronic Structure

Indirect band gap
2.5357
eV
Direct band gap
2.5357
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_196_spg1

Decomposition

CsHSe CsF

Computed at

2025-04-15 00:51:51

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: agm007388100).

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 agm007388100
data_agm007388100
_cell_length_a     4.48552
_cell_length_b     4.48552
_cell_length_c     8.90538
_cell_angle_alpha  75.84632
_cell_angle_beta   104.15368
_cell_angle_gamma  115.54178
_cell_volume       154.76346
_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 0.30104 0.69896 0.42437 1.00000
  Cs2 Cs 0.50785 0.49215 0.02764 1.00000
  H1 H 0.85468 0.14532 0.72551 1.00000
  Se1 Se 0.05172 0.94828 0.72750 1.00000
  F1 F 0.90244 0.09756 0.22476 1.00000
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