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Cs4TeAu

Alexandria ALEX

Alex-ID: agm005806086 · Space group: P-1 (#2)

Basic Information

Formula
Cs4TeAu
Alex-ID
agm005806086
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
702.19
ų
Cell a
8.4975
Å
Cell b
10.2235
Å
Cell c
10.5444
Å
α angle
110.30
°
β angle
110.28
°
γ angle
108.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TeAu
Cs
8.00 · 66.7%
Te
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.5945
eV/atom
Corrected total energy
-26.8230
eV
Raw total energy
-26.8230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
3.9754
Total magnetisation
0.0995
μB

Additional Information

Prototype ID

ABC4_1762_spg15

Decomposition

Cs2Au Cs2Te

Computed at

2023-08-05 04:53:08.687637

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: agm005806086).

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 agm005806086
data_agm005806086
_cell_length_a     8.49753
_cell_length_b     10.22349
_cell_length_c     10.54443
_cell_angle_alpha  110.30440
_cell_angle_beta   110.27868
_cell_angle_gamma  108.14342
_cell_volume       702.18757
_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 0.75670 0.61170 0.73540 1.00000
  Cs2 Cs 0.10739 0.94908 0.32040 1.00000
  Cs3 Cs 0.73124 0.22937 0.32193 1.00000
  Cs4 Cs 0.43973 0.70258 0.06151 1.00000
  Cs5 Cs 0.56027 0.29742 0.93849 1.00000
  Cs6 Cs 0.26876 0.77063 0.67807 1.00000
  Cs7 Cs 0.89261 0.05092 0.67960 1.00000
  Cs8 Cs 0.24330 0.38830 0.26460 1.00000
  Te1 Te 0.75906 0.62568 0.36224 1.00000
  Te2 Te 0.24094 0.37432 0.63776 1.00000
  Au1 Au 0.18528 0.00495 0.00329 1.00000
  Au2 Au 0.81472 0.99505 0.99671 1.00000
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