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CsTbTeCl2O3

Alexandria ALEX

Alex-ID: agm010880604 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsTbTeCl2O3
Alex-ID
agm010880604
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.71
ų
Cell a
6.8322
Å
Cell b
7.1741
Å
Cell c
9.3291
Å
α angle
97.27
°
β angle
105.68
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbTeCl2O3
Cs
2.00 · 12.5%
Tb
2.00 · 12.5%
Te
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5009
eV/atom
Corrected total energy
-92.0394
eV
Raw total energy
-87.8257
eV

Electronic Structure

Indirect band gap
3.8978
eV
Direct band gap
3.9312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

CsTbTeCl2O3

Computed at

2024-03-07 11:05:06.062116

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: agm010880604).

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 agm010880604
data_agm010880604
_cell_length_a     6.83223
_cell_length_b     7.17408
_cell_length_c     9.32909
_cell_angle_alpha  97.26818
_cell_angle_beta   105.67554
_cell_angle_gamma  88.36157
_cell_volume       436.71309
_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 0.73555 0.71698 0.61130 1.00000
  Cs2 Cs 0.26445 0.28302 0.38870 1.00000
  Tb1 Tb 0.63312 0.25187 0.02339 1.00000
  Tb2 Tb 0.36688 0.74813 0.97661 1.00000
  Te1 Te 0.88615 0.75200 0.09975 1.00000
  Te2 Te 0.11385 0.24800 0.90025 1.00000
  Cl1 Cl 0.73723 0.32381 0.32426 1.00000
  Cl2 Cl 0.26277 0.67619 0.67574 1.00000
  Cl3 Cl 0.38363 0.80560 0.27339 1.00000
  Cl4 Cl 0.61637 0.19440 0.72661 1.00000
  O1 O 0.67763 0.56958 0.01273 1.00000
  O2 O 0.32237 0.43042 0.98727 1.00000
  O3 O 0.68503 0.93605 0.03958 1.00000
  O4 O 0.31497 0.06395 0.96042 1.00000
  O5 O 0.98201 0.25959 0.05267 1.00000
  O6 O 0.01799 0.74041 0.94733 1.00000
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