Cs6TaTlAs4
Alexandria ALEXAlex-ID: agm021998930 · Space group: Pnma (#62)
Basic Information
Formula
Cs6TaTlAs4
Alex-ID
agm021998930
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,025.13
ų
Cell a
8.9918
Å
Cell b
11.1692
Å
Cell c
20.1644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs6TaTlAs4
Cs
24.00 · 50.0%
Ta
4.00 · 8.3%
Tl
4.00 · 8.3%
As
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4514
eV/atom
Corrected total energy
-173.4885
eV
Raw total energy
-173.4885
eV
Electronic Structure
Indirect band gap
0.9021
eV
Direct band gap
0.9560
eV
DOS at Fermi level
-0.4080
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D6_23_spg62
Decomposition
Cs6TaTlAs4
Computed at
2024-11-14 09:00:40.161682
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: agm021998930).
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 agm021998930
data_agm021998930
_cell_length_a 8.99181
_cell_length_b 11.16917
_cell_length_c 20.16439
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2025.13127
_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 0.66181 0.75000 0.65078 1.00000
Cs2 Cs 0.49953 0.94305 0.25369 1.00000
Cs3 Cs 0.16181 0.25000 0.84922 1.00000
Cs4 Cs 0.54278 0.75000 0.00707 1.00000
Cs5 Cs 0.83819 0.75000 0.15078 1.00000
Cs6 Cs 0.99953 0.44305 0.24631 1.00000
Cs7 Cs 0.71022 0.00875 0.42062 1.00000
Cs8 Cs 0.99953 0.05695 0.24631 1.00000
Cs9 Cs 0.33819 0.25000 0.34922 1.00000
Cs10 Cs 0.50047 0.05695 0.74631 1.00000
Cs11 Cs 0.00047 0.94305 0.75369 1.00000
Cs12 Cs 0.00047 0.55695 0.75369 1.00000
Cs13 Cs 0.28978 0.99125 0.57938 1.00000
Cs14 Cs 0.50047 0.44305 0.74631 1.00000
Cs15 Cs 0.04278 0.25000 0.49293 1.00000
Cs16 Cs 0.78978 0.49125 0.92062 1.00000
Cs17 Cs 0.78978 0.00875 0.92062 1.00000
Cs18 Cs 0.45722 0.25000 0.99293 1.00000
Cs19 Cs 0.28978 0.50875 0.57938 1.00000
Cs20 Cs 0.21022 0.99125 0.07938 1.00000
Cs21 Cs 0.21022 0.50875 0.07938 1.00000
Cs22 Cs 0.95722 0.75000 0.50707 1.00000
Cs23 Cs 0.71022 0.49125 0.42062 1.00000
Cs24 Cs 0.49953 0.55695 0.25369 1.00000
Ta1 Ta 0.11116 0.75000 0.33020 1.00000
Ta2 Ta 0.38884 0.75000 0.83020 1.00000
Ta3 Ta 0.61116 0.25000 0.16980 1.00000
Ta4 Ta 0.88884 0.25000 0.66980 1.00000
Tl1 Tl 0.10697 0.75000 0.94530 1.00000
Tl2 Tl 0.89303 0.25000 0.05470 1.00000
Tl3 Tl 0.60697 0.25000 0.55470 1.00000
Tl4 Tl 0.39303 0.75000 0.44530 1.00000
As1 As 0.70916 0.43341 0.10698 1.00000
As2 As 0.79084 0.43341 0.60698 1.00000
As3 As 0.70916 0.06659 0.10698 1.00000
As4 As 0.83539 0.75000 0.32953 1.00000
As5 As 0.30602 0.75000 0.71217 1.00000
As6 As 0.69398 0.25000 0.28783 1.00000
As7 As 0.20916 0.93341 0.39302 1.00000
As8 As 0.20916 0.56659 0.39302 1.00000
As9 As 0.29084 0.93341 0.89302 1.00000
As10 As 0.66461 0.75000 0.82953 1.00000
As11 As 0.80602 0.25000 0.78783 1.00000
As12 As 0.29084 0.56659 0.89302 1.00000
As13 As 0.33539 0.25000 0.17047 1.00000
As14 As 0.19398 0.75000 0.21217 1.00000
As15 As 0.16461 0.25000 0.67047 1.00000
As16 As 0.79084 0.06659 0.60698 1.00000
