Navigation

HEAS Data Platform · Materials Science Database

Cs2CeTe4Au3

Alexandria ALEX

Alex-ID: agm011567973 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2CeTe4Au3
Alex-ID
agm011567973
Elements
4
Sites
40
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,445.28
ų
Cell a
4.7555
Å
Cell b
17.0059
Å
Cell c
17.8833
Å
α angle
90.00
°
β angle
92.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CeTe4Au3
Cs
8.00 · 20.0%
Ce
4.00 · 10.0%
Te
16.00 · 40.0%
Au
12.00 · 30.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.7798
eV/atom
Corrected total energy
-151.3752
eV
Raw total energy
-151.3752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
24.9695
Total magnetisation
3.9661
μB

Additional Information

Prototype ID

AB2C3D4_6_spg62

Decomposition

Cs2Ce(Te2Au)2 Au

Computed at

2025-03-09 23:34:15

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: agm011567973).

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 agm011567973
data_agm011567973
_cell_length_a     4.75555
_cell_length_b     17.00592
_cell_length_c     17.88329
_cell_angle_alpha  90.00000
_cell_angle_beta   92.11380
_cell_angle_gamma  90.00000
_cell_volume       1445.28121
_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 0.26221 0.09575 0.08847 1.00000
  Cs2 Cs 0.75209 0.63058 0.89227 1.00000
  Cs3 Cs 0.73779 0.59575 0.41153 1.00000
  Cs4 Cs 0.73779 0.90425 0.91153 1.00000
  Cs5 Cs 0.75209 0.86942 0.39227 1.00000
  Cs6 Cs 0.26221 0.40425 0.58847 1.00000
  Cs7 Cs 0.24791 0.13058 0.60773 1.00000
  Cs8 Cs 0.24791 0.36942 0.10773 1.00000
  Ce1 Ce 0.76999 0.76756 0.65169 1.00000
  Ce2 Ce 0.76999 0.73244 0.15169 1.00000
  Ce3 Ce 0.23001 0.23244 0.34831 1.00000
  Ce4 Ce 0.23001 0.26756 0.84831 1.00000
  Te1 Te 0.27381 0.77596 0.77750 1.00000
  Te2 Te 0.25542 0.72617 0.53351 1.00000
  Te3 Te 0.76974 0.94405 0.17303 1.00000
  Te4 Te 0.76697 0.95479 0.61190 1.00000
  Te5 Te 0.72619 0.22404 0.22250 1.00000
  Te6 Te 0.76974 0.55595 0.67303 1.00000
  Te7 Te 0.74458 0.22617 0.96649 1.00000
  Te8 Te 0.23303 0.04521 0.38810 1.00000
  Te9 Te 0.23026 0.44405 0.32697 1.00000
  Te10 Te 0.23026 0.05595 0.82697 1.00000
  Te11 Te 0.72619 0.27596 0.72250 1.00000
  Te12 Te 0.74458 0.27383 0.46649 1.00000
  Te13 Te 0.76697 0.54521 0.11190 1.00000
  Te14 Te 0.27381 0.72404 0.27750 1.00000
  Te15 Te 0.25542 0.77383 0.03351 1.00000
  Te16 Te 0.23303 0.45479 0.88810 1.00000
  Au1 Au 0.26217 0.61963 0.07848 1.00000
  Au2 Au 0.27017 0.86129 0.17882 1.00000
  Au3 Au 0.72983 0.13871 0.82118 1.00000
  Au4 Au 0.72983 0.36129 0.32118 1.00000
  Au5 Au 0.27017 0.63871 0.67882 1.00000
  Au6 Au 0.73783 0.11963 0.42152 1.00000
  Au7 Au 0.85776 0.42801 0.76304 1.00000
  Au8 Au 0.14224 0.57199 0.23696 1.00000
  Au9 Au 0.73783 0.38037 0.92152 1.00000
  Au10 Au 0.85776 0.07199 0.26304 1.00000
  Au11 Au 0.14224 0.92801 0.73696 1.00000
  Au12 Au 0.26217 0.88037 0.57848 1.00000
Get direct link