CsLiTl2
Alexandria ALEXAlex-ID: agm071243376 · Space group: P4_332 (#212)
Basic Information
Formula
CsLiTl2
Alex-ID
agm071243376
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,799.20
ų
Cell a
12.1626
Å
Cell b
12.1626
Å
Cell c
12.1626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsLiTl2
Cs
12.00 · 25.0%
Li
12.00 · 25.0%
Tl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2344
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-86.7976
eV
Raw total energy
-86.7976
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9335
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11078_spg212
Decomposition
LiTl CsTl
Computed at
2024-08-07 03:22:32.504581
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: agm071243376).
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 agm071243376
data_agm071243376
_cell_length_a 12.16261
_cell_length_b 12.16261
_cell_length_c 12.16261
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1799.20182
_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 0.62500 0.50016 0.74984 1.00000
Cs2 Cs 0.87500 0.49984 0.24984 1.00000
Cs3 Cs 0.37500 0.00016 0.75016 1.00000
Cs4 Cs 0.12500 0.99984 0.25016 1.00000
Cs5 Cs 0.74984 0.62500 0.50016 1.00000
Cs6 Cs 0.24984 0.87500 0.49984 1.00000
Cs7 Cs 0.75016 0.37500 0.00016 1.00000
Cs8 Cs 0.25016 0.12500 0.99984 1.00000
Cs9 Cs 0.50016 0.74984 0.62500 1.00000
Cs10 Cs 0.49984 0.24984 0.87500 1.00000
Cs11 Cs 0.00016 0.75016 0.37500 1.00000
Cs12 Cs 0.99984 0.25016 0.12500 1.00000
Li1 Li 0.62500 0.08639 0.16361 1.00000
Li2 Li 0.87500 0.91361 0.66361 1.00000
Li3 Li 0.37500 0.58639 0.33639 1.00000
Li4 Li 0.12500 0.41361 0.83639 1.00000
Li5 Li 0.16361 0.62500 0.08639 1.00000
Li6 Li 0.66361 0.87500 0.91361 1.00000
Li7 Li 0.33639 0.37500 0.58639 1.00000
Li8 Li 0.83639 0.12500 0.41361 1.00000
Li9 Li 0.08639 0.16361 0.62500 1.00000
Li10 Li 0.91361 0.66361 0.87500 1.00000
Li11 Li 0.58639 0.33639 0.37500 1.00000
Li12 Li 0.41361 0.83639 0.12500 1.00000
Tl1 Tl 0.04524 0.96999 0.81885 1.00000
Tl2 Tl 0.45476 0.03001 0.31885 1.00000
Tl3 Tl 0.95476 0.46999 0.68115 1.00000
Tl4 Tl 0.54524 0.53001 0.18115 1.00000
Tl5 Tl 0.81885 0.04524 0.96999 1.00000
Tl6 Tl 0.31885 0.45476 0.03001 1.00000
Tl7 Tl 0.68115 0.95476 0.46999 1.00000
Tl8 Tl 0.18115 0.54524 0.53001 1.00000
Tl9 Tl 0.96999 0.81885 0.04524 1.00000
Tl10 Tl 0.03001 0.31885 0.45476 1.00000
Tl11 Tl 0.46999 0.68115 0.95476 1.00000
Tl12 Tl 0.53001 0.18115 0.54524 1.00000
Tl13 Tl 0.21999 0.79524 0.93115 1.00000
Tl14 Tl 0.28001 0.20476 0.43115 1.00000
Tl15 Tl 0.71999 0.70476 0.06885 1.00000
Tl16 Tl 0.78001 0.29524 0.56885 1.00000
Tl17 Tl 0.29524 0.56885 0.78001 1.00000
Tl18 Tl 0.70476 0.06885 0.71999 1.00000
Tl19 Tl 0.20476 0.43115 0.28001 1.00000
Tl20 Tl 0.79524 0.93115 0.21999 1.00000
Tl21 Tl 0.06885 0.71999 0.70476 1.00000
Tl22 Tl 0.56885 0.78001 0.29524 1.00000
Tl23 Tl 0.93115 0.21999 0.79524 1.00000
Tl24 Tl 0.43115 0.28001 0.20476 1.00000
