Navigation

HEAS Data Platform · Materials Science Database

Cs3Tb(CeTe3)2

Alexandria ALEX

Alex-ID: agm034996210 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Tb(CeTe3)2
Alex-ID
agm034996210
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
506.01
ų
Cell a
11.4195
Å
Cell b
11.4195
Å
Cell c
10.4264
Å
α angle
68.80
°
β angle
111.20
°
γ angle
156.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tb(CeTe3)2
Cs
3.00 · 25.0%
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.3576
eV/atom
Corrected total energy
-54.2108
eV
Raw total energy
-54.2108
eV

Electronic Structure

Indirect band gap
0.0923
eV
Direct band gap
0.0923
eV
DOS at Fermi level
12.7432
Total magnetisation
2.0085
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsCeTe2 CsTbTe2

Computed at

2025-03-13 02:37:11

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: agm034996210).

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 agm034996210
data_agm034996210
_cell_length_a     11.41947
_cell_length_b     11.41947
_cell_length_c     10.42642
_cell_angle_alpha  68.80237
_cell_angle_beta   111.19763
_cell_angle_gamma  156.39133
_cell_volume       506.00970
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.83243 0.16757 0.66654 1.00000
  Cs3 Cs 0.16757 0.83243 0.33346 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.83485 0.16515 0.16922 1.00000
  Ce2 Ce 0.16515 0.83485 0.83078 1.00000
  Te1 Te 0.34905 0.65095 0.39079 1.00000
  Te2 Te 0.67913 0.32087 0.05244 1.00000
  Te3 Te 0.65095 0.34905 0.60921 1.00000
  Te4 Te 0.01023 0.98977 0.71123 1.00000
  Te5 Te 0.98977 0.01023 0.28877 1.00000
  Te6 Te 0.32087 0.67913 0.94756 1.00000
Get direct link