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Cs4TeAu2

Alexandria ALEX

Alex-ID: agm005994603 · Space group: I-42d (#122)

Basic Information

Formula
Cs4TeAu2
Alex-ID
agm005994603
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
696.86
ų
Cell a
9.6756
Å
Cell b
9.6722
Å
Cell c
9.6736
Å
α angle
109.39
°
β angle
109.41
°
γ angle
109.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TeAu2
Cs
8.00 · 57.1%
Te
2.00 · 14.3%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.6163
eV/atom
Corrected total energy
-34.8719
eV
Raw total energy
-34.8719
eV

Electronic Structure

Indirect band gap
1.8604
eV
Direct band gap
1.8774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Cs2Te CsAu

Computed at

2023-10-16 10:53:15

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: agm005994603).

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 agm005994603
data_agm005994603
_cell_length_a     9.67558
_cell_length_b     9.67224
_cell_length_c     9.67355
_cell_angle_alpha  109.39386
_cell_angle_beta   109.40777
_cell_angle_gamma  109.61555
_cell_volume       696.86387
_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 0.11877 0.72423 0.74705 1.00000
  Cs2 Cs 0.77204 0.52562 0.89412 1.00000
  Cs3 Cs 0.97764 0.37187 0.25295 1.00000
  Cs4 Cs 0.62793 0.88143 0.60586 1.00000
  Cs5 Cs 0.27554 0.02240 0.39411 1.00000
  Cs6 Cs 0.63148 0.87828 0.10590 1.00000
  Cs7 Cs 0.12174 0.22720 0.75303 1.00000
  Cs8 Cs 0.47463 0.36885 0.24697 1.00000
  Te1 Te 0.75006 0.25005 0.50011 1.00000
  Te2 Te 0.99994 0.99993 0.99989 1.00000
  Au1 Au 0.25783 0.62502 0.13249 1.00000
  Au2 Au 0.49241 0.12517 0.86759 1.00000
  Au3 Au 0.87528 0.74246 0.36753 1.00000
  Au4 Au 0.37471 0.50750 0.63239 1.00000
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