HfTh(InTe2)3
Alexandria ALEXAlex-ID: agm071554314 · Space group: P4_332 (#212)
Basic Information
Formula
HfTh(InTe2)3
Alex-ID
agm071554314
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,020.35
ų
Cell a
12.6418
Å
Cell b
12.6418
Å
Cell c
12.6418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HfTh(InTe2)3
Hf
4.00 · 9.1%
Th
4.00 · 9.1%
In
12.00 · 27.3%
Te
24.00 · 54.5%
Energy & Stability
Energy above hull
0.1131
eV/atom
Formation energy
-0.5584
eV/atom
Corrected total energy
-202.7090
eV
Raw total energy
-202.7090
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1333
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_57_spg198
Decomposition
ThTe2 HfTe2 In InTe
Computed at
2024-09-10 04:03:24.314168
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: agm071554314).
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 agm071554314
data_agm071554314
_cell_length_a 12.64179
_cell_length_b 12.64179
_cell_length_c 12.64179
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2020.34636
_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
Hf1 Hf 0.12500 0.12500 0.12500 1.00000
Hf2 Hf 0.37500 0.87500 0.62500 1.00000
Hf3 Hf 0.87500 0.62500 0.37500 1.00000
Hf4 Hf 0.62500 0.37500 0.87500 1.00000
Th1 Th 0.62500 0.62500 0.62500 1.00000
Th2 Th 0.87500 0.37500 0.12500 1.00000
Th3 Th 0.37500 0.12500 0.87500 1.00000
Th4 Th 0.12500 0.87500 0.37500 1.00000
In1 In 0.12500 0.63265 0.61735 1.00000
In2 In 0.37500 0.36735 0.11735 1.00000
In3 In 0.87500 0.13265 0.88265 1.00000
In4 In 0.62500 0.86735 0.38265 1.00000
In5 In 0.61735 0.12500 0.63265 1.00000
In6 In 0.11735 0.37500 0.36735 1.00000
In7 In 0.88265 0.87500 0.13265 1.00000
In8 In 0.38265 0.62500 0.86735 1.00000
In9 In 0.63265 0.61735 0.12500 1.00000
In10 In 0.36735 0.11735 0.37500 1.00000
In11 In 0.13265 0.88265 0.87500 1.00000
In12 In 0.86735 0.38265 0.62500 1.00000
Te1 Te 0.37503 0.10591 0.62823 1.00000
Te2 Te 0.12497 0.89409 0.12823 1.00000
Te3 Te 0.62497 0.60591 0.87177 1.00000
Te4 Te 0.87503 0.39409 0.37177 1.00000
Te5 Te 0.62823 0.37503 0.10591 1.00000
Te6 Te 0.12823 0.12497 0.89409 1.00000
Te7 Te 0.87177 0.62497 0.60591 1.00000
Te8 Te 0.37177 0.87503 0.39409 1.00000
Te9 Te 0.10591 0.62823 0.37503 1.00000
Te10 Te 0.89409 0.12823 0.12497 1.00000
Te11 Te 0.60591 0.87177 0.62497 1.00000
Te12 Te 0.39409 0.37177 0.87503 1.00000
Te13 Te 0.35591 0.12503 0.12177 1.00000
Te14 Te 0.14409 0.87497 0.62177 1.00000
Te15 Te 0.85591 0.37497 0.87823 1.00000
Te16 Te 0.64409 0.62503 0.37823 1.00000
Te17 Te 0.62503 0.37823 0.64409 1.00000
Te18 Te 0.37497 0.87823 0.85591 1.00000
Te19 Te 0.87497 0.62177 0.14409 1.00000
Te20 Te 0.12503 0.12177 0.35591 1.00000
Te21 Te 0.87823 0.85591 0.37497 1.00000
Te22 Te 0.37823 0.64409 0.62503 1.00000
Te23 Te 0.12177 0.35591 0.12503 1.00000
Te24 Te 0.62177 0.14409 0.87497 1.00000
