Tl12P3H5
Alexandria ALEXAlex-ID: agm001819829 · Space group: Ia-3d (#230)
Basic Information
Formula
Tl12P3H5
Alex-ID
agm001819829
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,961.83
ų
Cell a
13.6593
Å
Cell b
13.6593
Å
Cell c
13.6593
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl12P3H5
P
12.00 · 15.0%
H
20.00 · 25.0%
Tl
48.00 · 60.0%
Energy & Stability
Energy above hull
0.3062
eV/atom
Formation energy
0.2589
eV/atom
Corrected total energy
-222.5800
eV
Raw total energy
-222.5800
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6993
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
TlP5 PH3 Tl
Computed at
2021-07-23 22:02:23.595170
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: agm001819829).
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 agm001819829
data_agm001819829
_cell_length_a 13.65927
_cell_length_b 13.65927
_cell_length_c 13.65927
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1961.82688
_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
P1 P 0.75000 0.37500 0.12500 1.00000
P2 P 0.87500 0.75000 0.12500 1.00000
P3 P 0.37500 0.75000 0.62500 1.00000
P4 P 0.25000 0.12500 0.37500 1.00000
P5 P 0.87500 0.12500 0.25000 1.00000
P6 P 0.37500 0.62500 0.25000 1.00000
P7 P 0.62500 0.37500 0.75000 1.00000
P8 P 0.12500 0.87500 0.75000 1.00000
P9 P 0.75000 0.87500 0.62500 1.00000
P10 P 0.62500 0.25000 0.37500 1.00000
P11 P 0.12500 0.25000 0.87500 1.00000
P12 P 0.25000 0.62500 0.87500 1.00000
H1 H 0.12500 0.37500 0.25000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.37500 0.25000 0.12500 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
H7 H 0.12500 0.75000 0.37500 1.00000
H8 H 0.75000 0.12500 0.87500 1.00000
H9 H 0.75000 0.62500 0.37500 1.00000
H10 H 0.37500 0.12500 0.75000 1.00000
H11 H 0.62500 0.87500 0.25000 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.50000 0.00000 0.00000 1.00000
H14 H 0.00000 0.00000 0.50000 1.00000
H15 H 0.25000 0.37500 0.62500 1.00000
H16 H 0.25000 0.87500 0.12500 1.00000
H17 H 0.00000 0.50000 0.50000 1.00000
H18 H 0.87500 0.25000 0.62500 1.00000
H19 H 0.62500 0.75000 0.87500 1.00000
H20 H 0.87500 0.62500 0.75000 1.00000
Tl1 Tl 0.70692 0.11906 0.02596 1.00000
Tl2 Tl 0.31904 0.52596 0.40691 1.00000
Tl3 Tl 0.97404 0.38094 0.29308 1.00000
Tl4 Tl 0.52596 0.20692 0.11906 1.00000
Tl5 Tl 0.58787 0.70692 0.68096 1.00000
Tl6 Tl 0.97404 0.59309 0.18096 1.00000
Tl7 Tl 0.31904 0.79308 0.41213 1.00000
Tl8 Tl 0.09309 0.91213 0.11906 1.00000
Tl9 Tl 0.59309 0.97404 0.68096 1.00000
Tl10 Tl 0.70692 0.58787 0.18096 1.00000
Tl11 Tl 0.79308 0.47404 0.38094 1.00000
Tl12 Tl 0.81904 0.90691 0.02596 1.00000
Tl13 Tl 0.11906 0.70692 0.52596 1.00000
Tl14 Tl 0.38094 0.40691 0.08787 1.00000
Tl15 Tl 0.08787 0.90691 0.38094 1.00000
Tl16 Tl 0.41213 0.11906 0.59309 1.00000
Tl17 Tl 0.08787 0.18096 0.20692 1.00000
Tl18 Tl 0.47404 0.68096 0.09309 1.00000
Tl19 Tl 0.81904 0.91213 0.29308 1.00000
Tl20 Tl 0.11906 0.41213 0.09309 1.00000
Tl21 Tl 0.38094 0.97404 0.79308 1.00000
Tl22 Tl 0.59309 0.61906 0.41213 1.00000
Tl23 Tl 0.90691 0.81904 0.52596 1.00000
Tl24 Tl 0.79308 0.31904 0.91213 1.00000
Tl25 Tl 0.40691 0.38094 0.58787 1.00000
Tl26 Tl 0.09309 0.18096 0.47404 1.00000
Tl27 Tl 0.20692 0.68096 0.08787 1.00000
Tl28 Tl 0.18096 0.08787 0.70692 1.00000
Tl29 Tl 0.61906 0.02596 0.20692 1.00000
Tl30 Tl 0.88094 0.58787 0.90691 1.00000
Tl31 Tl 0.52596 0.31904 0.90691 1.00000
Tl32 Tl 0.58787 0.88094 0.40691 1.00000
Tl33 Tl 0.91213 0.81904 0.79308 1.00000
Tl34 Tl 0.91213 0.09309 0.61906 1.00000
Tl35 Tl 0.88094 0.29308 0.47404 1.00000
Tl36 Tl 0.18096 0.09309 0.97404 1.00000
Tl37 Tl 0.61906 0.59309 0.91213 1.00000
Tl38 Tl 0.40691 0.02596 0.31904 1.00000
Tl39 Tl 0.29308 0.41213 0.81904 1.00000
Tl40 Tl 0.20692 0.52596 0.61906 1.00000
Tl41 Tl 0.90691 0.08787 0.88094 1.00000
Tl42 Tl 0.68096 0.20692 0.58787 1.00000
Tl43 Tl 0.47404 0.79308 0.88094 1.00000
Tl44 Tl 0.02596 0.40691 0.81904 1.00000
Tl45 Tl 0.41213 0.29308 0.31904 1.00000
Tl46 Tl 0.02596 0.61906 0.70692 1.00000
Tl47 Tl 0.68096 0.47404 0.59309 1.00000
Tl48 Tl 0.29308 0.88094 0.97404 1.00000
