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Ce6Te5Au

Alexandria ALEX

Alex-ID: agm006125331 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Te5Au
Alex-ID
agm006125331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.85
ų
Cell a
7.7420
Å
Cell b
7.7420
Å
Cell c
7.6962
Å
α angle
99.70
°
β angle
99.70
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Te5Au
Te
5.00 · 41.7%
Au
1.00 · 8.3%
Ce
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-1.2149
eV/atom
Corrected total energy
-69.1679
eV
Raw total energy
-69.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
42.6325
Total magnetisation
6.7489
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

CeTe CeAu

Computed at

2023-09-10 08:17:50.241554

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: agm006125331).

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 agm006125331
data_agm006125331
_cell_length_a     7.74199
_cell_length_b     7.74199
_cell_length_c     7.69622
_cell_angle_alpha  99.70212
_cell_angle_beta   99.70213
_cell_angle_gamma  119.83827
_cell_volume       376.84969
_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
  Te1 Te 0.82640 0.17360 0.50000 1.00000
  Te2 Te 0.66452 0.33548 1.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33548 0.66452 0.00000 1.00000
  Te5 Te 0.17360 0.82640 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.40317 0.07921 0.24120 1.00000
  Ce2 Ce 0.92079 0.59683 0.75880 1.00000
  Ce3 Ce 0.23984 0.23984 0.74878 1.00000
  Ce4 Ce 0.76016 0.76016 0.25122 1.00000
  Ce5 Ce 0.07921 0.40317 0.24120 1.00000
  Ce6 Ce 0.59683 0.92079 0.75880 1.00000
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