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Cs2TeF7

Alexandria ALEX

Alex-ID: agm005845481 · Space group: C2/c (#15)

Basic Information

Formula
Cs2TeF7
Alex-ID
agm005845481
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
443.72
ų
Cell a
7.3792
Å
Cell b
8.4221
Å
Cell c
8.7800
Å
α angle
75.62
°
β angle
65.15
°
γ angle
64.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TeF7
Cs
4.00 · 20.0%
Te
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.6858
eV/atom
Corrected total energy
-83.3133
eV
Raw total energy
-83.3133
eV

Electronic Structure

Indirect band gap
0.1478
eV
Direct band gap
0.1709
eV
DOS at Fermi level
5.6858
Total magnetisation
2.0529
μB

Additional Information

Prototype ID

AB2C7_302_spg15

Decomposition

Cs2TeF8 Cs3TeF7 CsTeF5

Computed at

2023-07-26 02:31:42.163220

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: agm005845481).

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 agm005845481
data_agm005845481
_cell_length_a     7.37919
_cell_length_b     8.42210
_cell_length_c     8.77997
_cell_angle_alpha  75.61988
_cell_angle_beta   65.15098
_cell_angle_gamma  64.01826
_cell_volume       443.71612
_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 0.61160 0.90815 0.73626 1.00000
  Cs2 Cs 0.74399 0.40815 0.23626 1.00000
  Cs3 Cs 0.25601 0.59185 0.76374 1.00000
  Cs4 Cs 0.38840 0.09185 0.26374 1.00000
  Te1 Te 0.90869 0.25000 0.75000 1.00000
  Te2 Te 0.09131 0.75000 0.25000 1.00000
  F1 F 0.70787 0.50745 0.78051 1.00000
  F2 F 0.00416 0.00745 0.28051 1.00000
  F3 F 0.23092 0.82435 0.00613 1.00000
  F4 F 0.24614 0.16191 0.62279 1.00000
  F5 F 0.63258 0.25000 0.75000 1.00000
  F6 F 0.93860 0.32435 0.50613 1.00000
  F7 F 0.03083 0.33809 0.87721 1.00000
  F8 F 0.96917 0.66191 0.12279 1.00000
  F9 F 0.06140 0.67565 0.49387 1.00000
  F10 F 0.36742 0.75000 0.25000 1.00000
  F11 F 0.75386 0.83809 0.37721 1.00000
  F12 F 0.76908 0.17565 0.99387 1.00000
  F13 F 0.99584 0.99255 0.71949 1.00000
  F14 F 0.29213 0.49255 0.21949 1.00000
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