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Cs3Ba(CeTe3)2

Alexandria ALEX

Alex-ID: agm034761602 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ba(CeTe3)2
Alex-ID
agm034761602
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
538.13
ų
Cell a
11.5265
Å
Cell b
11.5265
Å
Cell c
10.5474
Å
α angle
70.90
°
β angle
109.10
°
γ angle
155.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ba(CeTe3)2
Cs
3.00 · 25.0%
Ba
1.00 · 8.3%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.3631
eV/atom
Corrected total energy
-51.5670
eV
Raw total energy
-51.5670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.3410
Total magnetisation
1.0146
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Cs3Ba(CeTe3)2

Computed at

2024-12-24 00:13:37

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: agm034761602).

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 agm034761602
data_agm034761602
_cell_length_a     11.52647
_cell_length_b     11.52647
_cell_length_c     10.54740
_cell_angle_alpha  70.90270
_cell_angle_beta   109.09730
_cell_angle_gamma  155.95291
_cell_volume       538.12559
_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 0.83956 0.16044 0.66869 1.00000
  Cs3 Cs 0.16044 0.83956 0.33131 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.83191 0.16809 0.16518 1.00000
  Ce2 Ce 0.16809 0.83191 0.83482 1.00000
  Te1 Te 0.33357 0.66643 0.36571 1.00000
  Te2 Te 0.68105 0.31895 0.04653 1.00000
  Te3 Te 0.66643 0.33357 0.63429 1.00000
  Te4 Te 0.02328 0.97672 0.74856 1.00000
  Te5 Te 0.97672 0.02328 0.25144 1.00000
  Te6 Te 0.31895 0.68105 0.95347 1.00000
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