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CsTeF5

Alexandria ALEX

Alex-ID: agm077728279 · Space group: Cc (#9)

Basic Information

Formula
CsTeF5
Alex-ID
agm077728279
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
368.93
ų
Cell a
6.9755
Å
Cell b
6.9755
Å
Cell c
9.8497
Å
α angle
62.71
°
β angle
117.29
°
γ angle
112.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTeF5
Cs
2.00 · 14.3%
Te
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-2.7530
eV/atom
Corrected total energy
-60.7435
eV
Raw total energy
-60.7435
eV

Electronic Structure

Indirect band gap
4.8451
eV
Direct band gap
4.8731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_5_spg15

Decomposition

CsTeF5

Computed at

2025-01-09 10:22:08

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: agm077728279).

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 agm077728279
data_agm077728279
_cell_length_a     6.97552
_cell_length_b     6.97552
_cell_length_c     9.84965
_cell_angle_alpha  62.70824
_cell_angle_beta   117.29176
_cell_angle_gamma  112.75066
_cell_volume       368.93034
_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 0.47042 0.48274 0.75289 1.00000
  Cs2 Cs 0.51726 0.52958 0.25289 1.00000
  Te1 Te 0.98022 0.00386 0.98266 1.00000
  Te2 Te 0.99614 0.01978 0.48266 1.00000
  F1 F 0.73893 0.72410 0.99904 1.00000
  F2 F 0.23305 0.26065 0.02618 1.00000
  F3 F 0.73935 0.76695 0.52618 1.00000
  F4 F 0.27590 0.26107 0.49904 1.00000
  F5 F 0.76812 0.16839 0.94305 1.00000
  F6 F 0.20190 0.81822 0.09305 1.00000
  F7 F 0.18178 0.79810 0.59305 1.00000
  F8 F 0.83161 0.23188 0.44305 1.00000
  F9 F 0.07084 0.99211 0.70297 1.00000
  F10 F 0.00789 0.92916 0.20297 1.00000
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