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Cs3TeF

Alexandria ALEX

Alex-ID: agm003064530 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cs3TeF
Alex-ID
agm003064530
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
599.27
ų
Cell a
10.8594
Å
Cell b
10.8594
Å
Cell c
7.4387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TeF
Cs
6.00 · 60.0%
Te
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2072
eV/atom
Formation energy
-1.5650
eV/atom
Corrected total energy
-29.9132
eV
Raw total energy
-29.9132
eV

Electronic Structure

Indirect band gap
1.2515
eV
Direct band gap
1.2844
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_50_spg63

Decomposition

Cs3TeF

Computed at

2016-05-11 22:05:41

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: agm003064530).

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 agm003064530
data_agm003064530
_cell_length_a     10.85944
_cell_length_b     10.85944
_cell_length_c     7.43869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.91034
_cell_volume       599.27004
_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 0.45350 0.07696 0.25000 1.00000
  Cs2 Cs 0.92304 0.54650 0.25000 1.00000
  Cs3 Cs 0.07696 0.45350 0.75000 1.00000
  Cs4 Cs 0.54650 0.92304 0.75000 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Cs6 Cs 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.34350 0.65650 0.25000 1.00000
  Te2 Te 0.65650 0.34350 0.75000 1.00000
  F1 F 0.09952 0.90048 0.25000 1.00000
  F2 F 0.90048 0.09952 0.75000 1.00000
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