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Cs2TiHgSe4

Alexandria ALEX

Alex-ID: agm020333602 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2TiHgSe4
Alex-ID
agm020333602
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
594.46
ų
Cell a
14.8271
Å
Cell b
13.1502
Å
Cell c
8.1280
Å
α angle
84.86
°
β angle
62.05
°
γ angle
33.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiHgSe4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Hg
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0242
eV/atom
Corrected total energy
-64.2490
eV
Raw total energy
-64.2490
eV

Electronic Structure

Indirect band gap
1.7586
eV
Direct band gap
1.7898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs2TiHgSe4

Computed at

2024-11-01 11:03:11.163660

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: agm020333602).

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 agm020333602
data_agm020333602
_cell_length_a     14.82714
_cell_length_b     13.15017
_cell_length_c     8.12801
_cell_angle_alpha  84.86106
_cell_angle_beta   62.04721
_cell_angle_gamma  33.09173
_cell_volume       594.46256
_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 0.17871 0.17871 0.82129 1.00000
  Cs2 Cs 0.82129 0.82129 0.17871 1.00000
  Cs3 Cs 0.07129 0.07129 0.42871 1.00000
  Cs4 Cs 0.42871 0.42871 0.07129 1.00000
  Ti1 Ti 0.75000 0.75000 0.75000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.25000 0.25000 0.25000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75688 0.13187 0.43547 1.00000
  Se2 Se 0.67579 0.43547 0.13187 1.00000
  Se3 Se 0.43547 0.67579 0.75688 1.00000
  Se4 Se 0.13187 0.75688 0.67579 1.00000
  Se5 Se 0.49312 0.11813 0.81453 1.00000
  Se6 Se 0.57421 0.81453 0.11813 1.00000
  Se7 Se 0.81453 0.57421 0.49312 1.00000
  Se8 Se 0.11813 0.49312 0.57421 1.00000
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