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Cs4TeF2

Alexandria ALEX

Alex-ID: agm096491908 · Space group: P1 (#1)

Basic Information

Formula
Cs4TeF2
Alex-ID
agm096491908
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.31
ų
Cell a
5.2274
Å
Cell b
7.2843
Å
Cell c
8.5574
Å
α angle
87.39
°
β angle
90.12
°
γ angle
92.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TeF2
Cs
4.00 · 57.1%
Te
1.00 · 14.3%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-1.9776
eV/atom
Corrected total energy
-23.2514
eV
Raw total energy
-23.2514
eV

Electronic Structure

Indirect band gap
1.2863
eV
Direct band gap
1.2868
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3736_spg10

Decomposition

Cs3TeF CsF

Computed at

2025-04-12 01:07:19

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: agm096491908).

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 agm096491908
data_agm096491908
_cell_length_a     5.22739
_cell_length_b     7.28429
_cell_length_c     8.55745
_cell_angle_alpha  87.38719
_cell_angle_beta   90.11764
_cell_angle_gamma  91.99772
_cell_volume       325.31200
_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 0.39711 0.76039 0.73310 1.00000
  Cs2 Cs 0.82125 0.21643 0.86952 1.00000
  Cs3 Cs 0.06392 0.72104 0.14926 1.00000
  Cs4 Cs 0.41814 0.23955 0.26481 1.00000
  Te1 Te 0.89576 0.98815 0.48747 1.00000
  F1 F 0.30270 0.03690 0.97668 1.00000
  F2 F 0.60113 0.53755 0.01916 1.00000
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