CsTb3(SeF3)2
Alexandria ALEXAlex-ID: agm071473533 · Space group: P4_332 (#212)
Basic Information
Formula
CsTb3(SeF3)2
Alex-ID
agm071473533
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,659.79
ų
Cell a
11.8400
Å
Cell b
11.8400
Å
Cell c
11.8400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsTb3(SeF3)2
Cs
4.00 · 8.3%
Tb
12.00 · 25.0%
Se
8.00 · 16.7%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1242
eV/atom
Formation energy
-3.4455
eV/atom
Corrected total energy
-286.4156
eV
Raw total energy
-286.4156
eV
Electronic Structure
Indirect band gap
3.2967
eV
Direct band gap
3.3192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_638_spg212
Decomposition
Cs3Tb7Se12 CsTb2F7 TbF3
Computed at
2024-09-10 03:31:15.210842
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: agm071473533).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071473533
data_agm071473533
_cell_length_a 11.83997
_cell_length_b 11.83997
_cell_length_c 11.83997
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1659.78583
_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 0.12500 0.12500 0.12500 1.00000
Cs2 Cs 0.37500 0.87500 0.62500 1.00000
Cs3 Cs 0.87500 0.62500 0.37500 1.00000
Cs4 Cs 0.62500 0.37500 0.87500 1.00000
Tb1 Tb 0.12500 0.45971 0.79029 1.00000
Tb2 Tb 0.37500 0.54029 0.29029 1.00000
Tb3 Tb 0.87500 0.95971 0.70971 1.00000
Tb4 Tb 0.62500 0.04029 0.20971 1.00000
Tb5 Tb 0.79029 0.12500 0.45971 1.00000
Tb6 Tb 0.29029 0.37500 0.54029 1.00000
Tb7 Tb 0.70971 0.87500 0.95971 1.00000
Tb8 Tb 0.20971 0.62500 0.04029 1.00000
Tb9 Tb 0.45971 0.79029 0.12500 1.00000
Tb10 Tb 0.54029 0.29029 0.37500 1.00000
Tb11 Tb 0.95971 0.70971 0.87500 1.00000
Tb12 Tb 0.04029 0.20971 0.62500 1.00000
Se1 Se 0.94132 0.94132 0.94132 1.00000
Se2 Se 0.55868 0.05868 0.44132 1.00000
Se3 Se 0.05868 0.44132 0.55868 1.00000
Se4 Se 0.44132 0.55868 0.05868 1.00000
Se5 Se 0.19132 0.69132 0.80868 1.00000
Se6 Se 0.30868 0.30868 0.30868 1.00000
Se7 Se 0.69132 0.80868 0.19132 1.00000
Se8 Se 0.80868 0.19132 0.69132 1.00000
F1 F 0.02514 0.66243 0.04495 1.00000
F2 F 0.47486 0.33757 0.54495 1.00000
F3 F 0.97486 0.16243 0.45505 1.00000
F4 F 0.52514 0.83757 0.95505 1.00000
F5 F 0.04495 0.02514 0.66243 1.00000
F6 F 0.54495 0.47486 0.33757 1.00000
F7 F 0.45505 0.97486 0.16243 1.00000
F8 F 0.95505 0.52514 0.83757 1.00000
F9 F 0.66243 0.04495 0.02514 1.00000
F10 F 0.33757 0.54495 0.47486 1.00000
F11 F 0.16243 0.45505 0.97486 1.00000
F12 F 0.83757 0.95505 0.52514 1.00000
F13 F 0.91243 0.77514 0.70505 1.00000
F14 F 0.58757 0.22486 0.20505 1.00000
F15 F 0.41243 0.72486 0.29495 1.00000
F16 F 0.08757 0.27514 0.79495 1.00000
F17 F 0.27514 0.79495 0.08757 1.00000
F18 F 0.72486 0.29495 0.41243 1.00000
F19 F 0.22486 0.20505 0.58757 1.00000
F20 F 0.77514 0.70505 0.91243 1.00000
F21 F 0.29495 0.41243 0.72486 1.00000
F22 F 0.79495 0.08757 0.27514 1.00000
F23 F 0.70505 0.91243 0.77514 1.00000
F24 F 0.20505 0.58757 0.22486 1.00000
