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Cs2Hf2SnTe6

Alexandria ALEX

Alex-ID: agm033571002 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Hf2SnTe6
Alex-ID
agm033571002
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.92
ų
Cell a
7.5348
Å
Cell b
7.5348
Å
Cell c
9.3523
Å
α angle
82.89
°
β angle
97.11
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hf2SnTe6
Cs
2.00 · 18.2%
Hf
2.00 · 18.2%
Sn
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.8479
eV/atom
Corrected total energy
-53.7999
eV
Raw total energy
-53.7999
eV

Electronic Structure

Indirect band gap
1.0950
eV
Direct band gap
1.2433
eV
DOS at Fermi level
-0.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs(HfTe2)4 Cs3SnTe3 SnTe

Computed at

2024-12-23 19:08:38

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: agm033571002).

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 agm033571002
data_agm033571002
_cell_length_a     7.53483
_cell_length_b     7.53483
_cell_length_c     9.35227
_cell_angle_alpha  82.88664
_cell_angle_beta   97.11336
_cell_angle_gamma  59.67999
_cell_volume       443.91630
_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 0.84120 0.84120 0.50000 1.00000
  Cs2 Cs 0.15880 0.15880 0.50000 1.00000
  Hf1 Hf 0.33304 0.33304 0.00000 1.00000
  Hf2 Hf 0.66696 0.66696 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.30651 0.69349 0.81699 1.00000
  Te2 Te 0.58580 0.05646 0.81861 1.00000
  Te3 Te 0.69349 0.30651 0.18301 1.00000
  Te4 Te 0.94354 0.41420 0.81861 1.00000
  Te5 Te 0.41420 0.94354 0.18139 1.00000
  Te6 Te 0.05646 0.58580 0.18139 1.00000
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