TaCu3I8
Alexandria ALEXAlex-ID: agm071497680 · Space group: P4_332 (#212)
Basic Information
Formula
TaCu3I8
Alex-ID
agm071497680
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,313.88
ų
Cell a
14.9089
Å
Cell b
14.9089
Å
Cell c
14.9089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TaCu3I8
Ta
4.00 · 8.3%
Cu
12.00 · 25.0%
I
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0331
eV/atom
Formation energy
-0.2538
eV/atom
Corrected total energy
-159.1149
eV
Raw total energy
-159.1149
eV
Electronic Structure
Indirect band gap
0.6866
eV
Direct band gap
0.6966
eV
DOS at Fermi level
-3.5773
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C8_880_spg212
Decomposition
TaCuI6 Cu3I4 Cu
Computed at
2024-09-12 12:07:05.566875
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: agm071497680).
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 agm071497680
data_agm071497680
_cell_length_a 14.90890
_cell_length_b 14.90890
_cell_length_c 14.90890
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3313.88251
_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
Ta1 Ta 0.12500 0.12500 0.12500 1.00000
Ta2 Ta 0.37500 0.87500 0.62500 1.00000
Ta3 Ta 0.87500 0.62500 0.37500 1.00000
Ta4 Ta 0.62500 0.37500 0.87500 1.00000
Cu1 Cu 0.12500 0.80123 0.44877 1.00000
Cu2 Cu 0.37500 0.19877 0.94877 1.00000
Cu3 Cu 0.87500 0.30123 0.05123 1.00000
Cu4 Cu 0.62500 0.69877 0.55123 1.00000
Cu5 Cu 0.44877 0.12500 0.80123 1.00000
Cu6 Cu 0.94877 0.37500 0.19877 1.00000
Cu7 Cu 0.05123 0.87500 0.30123 1.00000
Cu8 Cu 0.55123 0.62500 0.69877 1.00000
Cu9 Cu 0.80123 0.44877 0.12500 1.00000
Cu10 Cu 0.19877 0.94877 0.37500 1.00000
Cu11 Cu 0.30123 0.05123 0.87500 1.00000
Cu12 Cu 0.69877 0.55123 0.62500 1.00000
I1 I 0.54228 0.54228 0.54228 1.00000
I2 I 0.95772 0.45772 0.04228 1.00000
I3 I 0.45772 0.04228 0.95772 1.00000
I4 I 0.04228 0.95772 0.45772 1.00000
I5 I 0.79228 0.29228 0.20772 1.00000
I6 I 0.70772 0.70772 0.70772 1.00000
I7 I 0.29228 0.20772 0.79228 1.00000
I8 I 0.20772 0.79228 0.29228 1.00000
I9 I 0.00154 0.99855 0.18376 1.00000
I10 I 0.49846 0.00145 0.68376 1.00000
I11 I 0.99846 0.49855 0.31624 1.00000
I12 I 0.50154 0.50145 0.81624 1.00000
I13 I 0.18376 0.00154 0.99855 1.00000
I14 I 0.68376 0.49846 0.00145 1.00000
I15 I 0.31624 0.99846 0.49855 1.00000
I16 I 0.81624 0.50154 0.50145 1.00000
I17 I 0.99855 0.18376 0.00154 1.00000
I18 I 0.00145 0.68376 0.49846 1.00000
I19 I 0.49855 0.31624 0.99846 1.00000
I20 I 0.50145 0.81624 0.50154 1.00000
I21 I 0.24855 0.75154 0.56624 1.00000
I22 I 0.25145 0.24846 0.06624 1.00000
I23 I 0.74855 0.74846 0.43376 1.00000
I24 I 0.75145 0.25154 0.93376 1.00000
I25 I 0.25154 0.93376 0.75145 1.00000
I26 I 0.74846 0.43376 0.74855 1.00000
I27 I 0.24846 0.06624 0.25145 1.00000
I28 I 0.75154 0.56624 0.24855 1.00000
I29 I 0.43376 0.74855 0.74846 1.00000
I30 I 0.93376 0.75145 0.25154 1.00000
I31 I 0.56624 0.24855 0.75154 1.00000
I32 I 0.06624 0.25145 0.24846 1.00000
