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CsTb7Se11

Alexandria ALEX

Alex-ID: agm008296527 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
CsTb7Se11
Alex-ID
agm008296527
Elements
3
Sites
76
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
2,375.33
ų
Cell a
10.8878
Å
Cell b
10.8878
Å
Cell c
20.2138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTb7Se11
Cs
4.00 · 5.3%
Tb
28.00 · 36.8%
Se
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.8648
eV/atom
Corrected total energy
-428.4394
eV
Raw total energy
-428.4394
eV

Electronic Structure

Indirect band gap
1.6063
eV
Direct band gap
1.6430
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C11_3_spg64

Decomposition

CsTb3Se5 Tb2Se3

Computed at

2025-02-06 13:33:46

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: agm008296527).

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 agm008296527
data_agm008296527
_cell_length_a     10.88784
_cell_length_b     10.88784
_cell_length_c     20.21383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.57776
_cell_volume       2375.32529
_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 0.58703 0.58703 0.10039 1.00000
  Cs2 Cs 0.41297 0.41297 0.89961 1.00000
  Cs3 Cs 0.91297 0.91297 0.60039 1.00000
  Cs4 Cs 0.08703 0.08703 0.39961 1.00000
  Tb1 Tb 0.90443 0.90443 0.17504 1.00000
  Tb2 Tb 0.09557 0.09557 0.82496 1.00000
  Tb3 Tb 0.59557 0.59557 0.67504 1.00000
  Tb4 Tb 0.40443 0.40443 0.32496 1.00000
  Tb5 Tb 0.54702 0.80132 0.32750 1.00000
  Tb6 Tb 0.19868 0.45298 0.67250 1.00000
  Tb7 Tb 0.69868 0.95298 0.82750 1.00000
  Tb8 Tb 0.04702 0.30132 0.17250 1.00000
  Tb9 Tb 0.45298 0.19868 0.67250 1.00000
  Tb10 Tb 0.80132 0.54702 0.32750 1.00000
  Tb11 Tb 0.30132 0.04702 0.17250 1.00000
  Tb12 Tb 0.95298 0.69868 0.82750 1.00000
  Tb13 Tb 0.87643 0.12357 0.00000 1.00000
  Tb14 Tb 0.37643 0.62357 0.50000 1.00000
  Tb15 Tb 0.12357 0.87643 0.00000 1.00000
  Tb16 Tb 0.62357 0.37643 0.50000 1.00000
  Tb17 Tb 0.66448 0.17473 0.15908 1.00000
  Tb18 Tb 0.82527 0.33552 0.84092 1.00000
  Tb19 Tb 0.32527 0.83552 0.65908 1.00000
  Tb20 Tb 0.16448 0.67473 0.34092 1.00000
  Tb21 Tb 0.33552 0.82527 0.84092 1.00000
  Tb22 Tb 0.17473 0.66448 0.15908 1.00000
  Tb23 Tb 0.67473 0.16448 0.34092 1.00000
  Tb24 Tb 0.83552 0.32527 0.65908 1.00000
  Tb25 Tb 0.50000 0.00000 0.00000 1.00000
  Tb26 Tb 0.00000 0.50000 0.00000 1.00000
  Tb27 Tb 0.50000 0.00000 0.50000 1.00000
  Tb28 Tb 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.71210 0.96325 0.08231 1.00000
  Se2 Se 0.03675 0.28790 0.91769 1.00000
  Se3 Se 0.53675 0.78790 0.58231 1.00000
  Se4 Se 0.21210 0.46325 0.41769 1.00000
  Se5 Se 0.28790 0.03675 0.91769 1.00000
  Se6 Se 0.96325 0.71210 0.08231 1.00000
  Se7 Se 0.46325 0.21210 0.41769 1.00000
  Se8 Se 0.78790 0.53675 0.58231 1.00000
  Se9 Se 0.86890 0.12688 0.24559 1.00000
  Se10 Se 0.87312 0.13110 0.75441 1.00000
  Se11 Se 0.37312 0.63110 0.74559 1.00000
  Se12 Se 0.36890 0.62688 0.25441 1.00000
  Se13 Se 0.13110 0.87312 0.75441 1.00000
  Se14 Se 0.12688 0.86890 0.24559 1.00000
  Se15 Se 0.62688 0.36890 0.25441 1.00000
  Se16 Se 0.63110 0.37312 0.74559 1.00000
  Se17 Se 0.33082 0.84074 0.08219 1.00000
  Se18 Se 0.15926 0.66918 0.91781 1.00000
  Se19 Se 0.65926 0.16918 0.58219 1.00000
  Se20 Se 0.83082 0.34074 0.41781 1.00000
  Se21 Se 0.66918 0.15926 0.91781 1.00000
  Se22 Se 0.84074 0.33082 0.08219 1.00000
  Se23 Se 0.34074 0.83082 0.41781 1.00000
  Se24 Se 0.16918 0.65926 0.58219 1.00000
  Se25 Se 0.45529 0.19989 0.08353 1.00000
  Se26 Se 0.80011 0.54471 0.91647 1.00000
  Se27 Se 0.30011 0.04471 0.58353 1.00000
  Se28 Se 0.95529 0.69989 0.41647 1.00000
  Se29 Se 0.54471 0.80011 0.91647 1.00000
  Se30 Se 0.19989 0.45529 0.08353 1.00000
  Se31 Se 0.69989 0.95529 0.41647 1.00000
  Se32 Se 0.04471 0.30011 0.58353 1.00000
  Se33 Se 0.73733 0.73733 0.24613 1.00000
  Se34 Se 0.26267 0.26267 0.75387 1.00000
  Se35 Se 0.76267 0.76267 0.74613 1.00000
  Se36 Se 0.23733 0.23733 0.25387 1.00000
  Se37 Se 0.57494 0.57494 0.40976 1.00000
  Se38 Se 0.42506 0.42506 0.59024 1.00000
  Se39 Se 0.92506 0.92506 0.90976 1.00000
  Se40 Se 0.07494 0.07494 0.09024 1.00000
  Se41 Se 0.51214 0.01214 0.25000 1.00000
  Se42 Se 0.98786 0.48786 0.75000 1.00000
  Se43 Se 0.48786 0.98786 0.75000 1.00000
  Se44 Se 0.01214 0.51214 0.25000 1.00000
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