TlIn
Alexandria ALEXAlex-ID: agm071297561 · Space group: P4_332 (#212)
Basic Information
Formula
TlIn
Alex-ID
agm071297561
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,812.63
ų
Cell a
12.1928
Å
Cell b
12.1928
Å
Cell c
12.1928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TlIn
Tl
24.00 · 50.0%
In
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1888
eV/atom
Formation energy
0.1857
eV/atom
Corrected total energy
-114.3482
eV
Raw total energy
-114.3482
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
27.4793
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11399_spg212
Decomposition
Tl6In In
Computed at
2024-08-07 07:10:23.454284
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: agm071297561).
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 agm071297561
data_agm071297561
_cell_length_a 12.19279
_cell_length_b 12.19279
_cell_length_c 12.19279
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1812.63101
_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
Tl1 Tl 0.50741 0.50692 0.29824 1.00000
Tl2 Tl 0.99259 0.49308 0.79824 1.00000
Tl3 Tl 0.49259 0.00692 0.20176 1.00000
Tl4 Tl 0.00741 0.99308 0.70176 1.00000
Tl5 Tl 0.29824 0.50741 0.50692 1.00000
Tl6 Tl 0.79824 0.99259 0.49308 1.00000
Tl7 Tl 0.20176 0.49259 0.00692 1.00000
Tl8 Tl 0.70176 0.00741 0.99308 1.00000
Tl9 Tl 0.50692 0.29824 0.50741 1.00000
Tl10 Tl 0.49308 0.79824 0.99259 1.00000
Tl11 Tl 0.00692 0.20176 0.49259 1.00000
Tl12 Tl 0.99308 0.70176 0.00741 1.00000
Tl13 Tl 0.75692 0.25741 0.45176 1.00000
Tl14 Tl 0.74308 0.74259 0.95176 1.00000
Tl15 Tl 0.25692 0.24259 0.54824 1.00000
Tl16 Tl 0.24308 0.75741 0.04824 1.00000
Tl17 Tl 0.75741 0.04824 0.24308 1.00000
Tl18 Tl 0.24259 0.54824 0.25692 1.00000
Tl19 Tl 0.74259 0.95176 0.74308 1.00000
Tl20 Tl 0.25741 0.45176 0.75692 1.00000
Tl21 Tl 0.54824 0.25692 0.24259 1.00000
Tl22 Tl 0.04824 0.24308 0.75741 1.00000
Tl23 Tl 0.45176 0.75692 0.25741 1.00000
Tl24 Tl 0.95176 0.74308 0.74259 1.00000
In1 In 0.50187 0.19540 0.99254 1.00000
In2 In 0.99813 0.80460 0.49254 1.00000
In3 In 0.49813 0.69540 0.50746 1.00000
In4 In 0.00187 0.30460 0.00746 1.00000
In5 In 0.99254 0.50187 0.19540 1.00000
In6 In 0.49254 0.99813 0.80460 1.00000
In7 In 0.50746 0.49813 0.69540 1.00000
In8 In 0.00746 0.00187 0.30460 1.00000
In9 In 0.19540 0.99254 0.50187 1.00000
In10 In 0.80460 0.49254 0.99813 1.00000
In11 In 0.69540 0.50746 0.49813 1.00000
In12 In 0.30460 0.00746 0.00187 1.00000
In13 In 0.44540 0.25187 0.75746 1.00000
In14 In 0.05460 0.74813 0.25746 1.00000
In15 In 0.94540 0.24813 0.24254 1.00000
In16 In 0.55460 0.75187 0.74254 1.00000
In17 In 0.75187 0.74254 0.55460 1.00000
In18 In 0.24813 0.24254 0.94540 1.00000
In19 In 0.74813 0.25746 0.05460 1.00000
In20 In 0.25187 0.75746 0.44540 1.00000
In21 In 0.24254 0.94540 0.24813 1.00000
In22 In 0.74254 0.55460 0.75187 1.00000
In23 In 0.75746 0.44540 0.25187 1.00000
In24 In 0.25746 0.05460 0.74813 1.00000
