Cs3Tb7Se12
Alexandria ALEXAlex-ID: agm008201159 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Cs3Tb7Se12
Alex-ID
agm008201159
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,447.45
ų
Cell a
4.2016
Å
Cell b
12.8741
Å
Cell c
26.7590
Å
α angle
90.01
°
β angle
90.02
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tb7Se12
Cs
6.00 · 13.6%
Tb
14.00 · 31.8%
Se
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8269
eV/atom
Corrected total energy
-234.1512
eV
Raw total energy
-234.1512
eV
Electronic Structure
Indirect band gap
1.4883
eV
Direct band gap
1.4883
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_6_spg31
Decomposition
Cs3Tb7Se12
Computed at
2025-01-19 07:06:31
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: agm008201159).
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 agm008201159
data_agm008201159
_cell_length_a 4.20165
_cell_length_b 12.87405
_cell_length_c 26.75900
_cell_angle_alpha 90.00619
_cell_angle_beta 90.02137
_cell_angle_gamma 90.00426
_cell_volume 1447.45420
_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 0.50076 0.47744 0.87362 1.00000
Cs2 Cs 0.49955 0.02778 0.13426 1.00000
Cs3 Cs 0.99946 0.97200 0.63443 1.00000
Cs4 Cs 0.00080 0.52240 0.37373 1.00000
Cs5 Cs 0.49977 0.20718 0.52040 1.00000
Cs6 Cs 0.99977 0.79284 0.02038 1.00000
Tb1 Tb 0.49956 0.66020 0.18535 1.00000
Tb2 Tb 0.50037 0.83639 0.81552 1.00000
Tb3 Tb 0.00045 0.16352 0.31544 1.00000
Tb4 Tb 0.99942 0.33982 0.68526 1.00000
Tb5 Tb 0.00031 0.75584 0.50110 1.00000
Tb6 Tb 0.50006 0.24433 0.00108 1.00000
Tb7 Tb 0.49938 0.54057 0.58477 1.00000
Tb8 Tb 0.50063 0.96447 0.41378 1.00000
Tb9 Tb 0.00040 0.03565 0.91380 1.00000
Tb10 Tb 0.99936 0.45957 0.08480 1.00000
Tb11 Tb 0.49981 0.33223 0.21124 1.00000
Tb12 Tb 0.50005 0.16947 0.78963 1.00000
Tb13 Tb 0.00015 0.83034 0.28976 1.00000
Tb14 Tb 0.99986 0.66773 0.71124 1.00000
Se1 Se 0.49976 0.50583 0.69678 1.00000
Se2 Se 0.50024 0.99461 0.30268 1.00000
Se3 Se 0.00010 0.00525 0.80267 1.00000
Se4 Se 0.99977 0.49419 0.19681 1.00000
Se5 Se 0.50053 0.31207 0.31822 1.00000
Se6 Se 0.49943 0.18979 0.68101 1.00000
Se7 Se 0.99961 0.81024 0.18117 1.00000
Se8 Se 0.00039 0.68783 0.81822 1.00000
Se9 Se 0.50024 0.60511 0.48420 1.00000
Se10 Se 0.50038 0.91076 0.51710 1.00000
Se11 Se 0.00007 0.08939 0.01711 1.00000
Se12 Se 0.00011 0.39503 0.98420 1.00000
Se13 Se 0.49936 0.61192 0.08094 1.00000
Se14 Se 0.50034 0.88267 0.91948 1.00000
Se15 Se 0.00065 0.11743 0.41942 1.00000
Se16 Se 0.99928 0.38822 0.58089 1.00000
Se17 Se 0.50014 0.68356 0.29081 1.00000
Se18 Se 0.49990 0.81439 0.71023 1.00000
Se19 Se 0.99979 0.18552 0.21014 1.00000
Se20 Se 0.00013 0.31623 0.79071 1.00000
Se21 Se 0.49946 0.30979 0.10376 1.00000
Se22 Se 0.50033 0.18643 0.89710 1.00000
Se23 Se 0.00045 0.81358 0.39717 1.00000
Se24 Se 0.99961 0.69036 0.60376 1.00000
