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Cs4TbCe3Te8

Alexandria ALEX

Alex-ID: agm046744576 · Space group: R-3m (#166)

Basic Information

Formula
Cs4TbCe3Te8
Alex-ID
agm046744576
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
678.34
ų
Cell a
9.3743
Å
Cell b
9.3743
Å
Cell c
10.4325
Å
α angle
63.27
°
β angle
116.73
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TbCe3Te8
Cs
4.00 · 25.0%
Tb
1.00 · 6.3%
Ce
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.3537
eV/atom
Corrected total energy
-72.6517
eV
Raw total energy
-72.6517
eV

Electronic Structure

Indirect band gap
0.0919
eV
Direct band gap
0.0957
eV
DOS at Fermi level
19.1750
Total magnetisation
3.0094
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsCeTe2 CsTbTe2

Computed at

2025-02-28 21:42:40

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: agm046744576).

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 agm046744576
data_agm046744576
_cell_length_a     9.37434
_cell_length_b     9.37434
_cell_length_c     10.43249
_cell_angle_alpha  63.27352
_cell_angle_beta   116.72648
_cell_angle_gamma  120.03157
_cell_volume       678.33584
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Cs4 Cs 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.72727 0.76225 0.19218 1.00000
  Te2 Te 0.23775 0.27273 0.19218 1.00000
  Te3 Te 0.76844 0.23156 0.80522 1.00000
  Te4 Te 0.72721 0.27279 0.19222 1.00000
  Te5 Te 0.27279 0.72721 0.80778 1.00000
  Te6 Te 0.23156 0.76844 0.19478 1.00000
  Te7 Te 0.76225 0.72727 0.80782 1.00000
  Te8 Te 0.27273 0.23775 0.80782 1.00000
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