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CsHfTlSe3

Alexandria ALEX

Alex-ID: agm005028792 · Space group: C2/c (#15)

Basic Information

Formula
CsHfTlSe3
Alex-ID
agm005028792
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
435.35
ų
Cell a
7.1994
Å
Cell b
7.8497
Å
Cell c
8.7914
Å
α angle
63.48
°
β angle
84.81
°
γ angle
78.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfTlSe3
Cs
2.00 · 16.7%
Hf
2.00 · 16.7%
Tl
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.1183
eV/atom
Corrected total energy
-60.7159
eV
Raw total energy
-60.7159
eV

Electronic Structure

Indirect band gap
1.6098
eV
Direct band gap
1.7334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_735_spg15

Decomposition

HfTl2Se3 Cs2HfSe3

Computed at

2022-07-09 18:05:16.544077

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: agm005028792).

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 agm005028792
data_agm005028792
_cell_length_a     7.19942
_cell_length_b     7.84968
_cell_length_c     8.79138
_cell_angle_alpha  63.48438
_cell_angle_beta   84.81104
_cell_angle_gamma  78.31206
_cell_volume       435.35006
_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 0.25000 0.25287 0.49425 1.00000
  Cs2 Cs 0.75000 0.74713 0.50575 1.00000
  Hf1 Hf 0.75000 0.04752 0.90495 1.00000
  Hf2 Hf 0.25000 0.95248 0.09505 1.00000
  Tl1 Tl 0.25000 0.58711 0.82579 1.00000
  Tl2 Tl 0.75000 0.41289 0.17421 1.00000
  Se1 Se 0.50507 0.81576 0.92769 1.00000
  Se2 Se 0.99493 0.25654 0.92769 1.00000
  Se3 Se 0.75000 0.20576 0.58849 1.00000
  Se4 Se 0.49493 0.18424 0.07231 1.00000
  Se5 Se 0.00507 0.74346 0.07231 1.00000
  Se6 Se 0.25000 0.79424 0.41151 1.00000
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