LiNi3(TeCl3)2
Alexandria ALEXAlex-ID: agm071383597 · Space group: P4_332 (#212)
Basic Information
Formula
LiNi3(TeCl3)2
Alex-ID
agm071383597
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,050.19
ų
Cell a
10.1646
Å
Cell b
10.1646
Å
Cell c
10.1646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiNi3(TeCl3)2
Li
4.00 · 8.3%
Ni
12.00 · 25.0%
Te
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1041
eV/atom
Formation energy
-0.9150
eV/atom
Corrected total energy
-176.2086
eV
Raw total energy
-176.2086
eV
Electronic Structure
Indirect band gap
0.1437
eV
Direct band gap
0.2348
eV
DOS at Fermi level
7.3213
Total magnetisation
12.1134
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
NiCl2 NiTeCl LiCl TeCl4
Computed at
2024-09-10 06:44:50.835448
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: agm071383597).
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 agm071383597
data_agm071383597
_cell_length_a 10.16459
_cell_length_b 10.16459
_cell_length_c 10.16459
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1050.19318
_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
Li1 Li 0.62500 0.62500 0.62500 1.00000
Li2 Li 0.87500 0.37500 0.12500 1.00000
Li3 Li 0.37500 0.12500 0.87500 1.00000
Li4 Li 0.12500 0.87500 0.37500 1.00000
Ni1 Ni 0.62500 0.87507 0.37493 1.00000
Ni2 Ni 0.87500 0.12493 0.87493 1.00000
Ni3 Ni 0.37500 0.37507 0.12507 1.00000
Ni4 Ni 0.12500 0.62493 0.62507 1.00000
Ni5 Ni 0.37493 0.62500 0.87507 1.00000
Ni6 Ni 0.87493 0.87500 0.12493 1.00000
Ni7 Ni 0.12507 0.37500 0.37507 1.00000
Ni8 Ni 0.62507 0.12500 0.62493 1.00000
Ni9 Ni 0.87507 0.37493 0.62500 1.00000
Ni10 Ni 0.12493 0.87493 0.87500 1.00000
Ni11 Ni 0.37507 0.12507 0.37500 1.00000
Ni12 Ni 0.62493 0.62507 0.12500 1.00000
Te1 Te 0.87504 0.87504 0.87504 1.00000
Te2 Te 0.62496 0.12496 0.37504 1.00000
Te3 Te 0.12496 0.37504 0.62496 1.00000
Te4 Te 0.37504 0.62496 0.12496 1.00000
Te5 Te 0.12504 0.62504 0.87496 1.00000
Te6 Te 0.37496 0.37496 0.37496 1.00000
Te7 Te 0.62504 0.87496 0.12504 1.00000
Te8 Te 0.87496 0.12504 0.62504 1.00000
Cl1 Cl 0.61722 0.64866 0.36899 1.00000
Cl2 Cl 0.88278 0.35134 0.86899 1.00000
Cl3 Cl 0.38278 0.14866 0.13101 1.00000
Cl4 Cl 0.11722 0.85134 0.63101 1.00000
Cl5 Cl 0.36899 0.61722 0.64866 1.00000
Cl6 Cl 0.86899 0.88278 0.35134 1.00000
Cl7 Cl 0.13101 0.38278 0.14866 1.00000
Cl8 Cl 0.63101 0.11722 0.85134 1.00000
Cl9 Cl 0.64866 0.36899 0.61722 1.00000
Cl10 Cl 0.35134 0.86899 0.88278 1.00000
Cl11 Cl 0.14866 0.13101 0.38278 1.00000
Cl12 Cl 0.85134 0.63101 0.11722 1.00000
Cl13 Cl 0.89866 0.36722 0.38101 1.00000
Cl14 Cl 0.60134 0.63278 0.88101 1.00000
Cl15 Cl 0.39866 0.13278 0.61899 1.00000
Cl16 Cl 0.10134 0.86722 0.11899 1.00000
Cl17 Cl 0.86722 0.11899 0.10134 1.00000
Cl18 Cl 0.13278 0.61899 0.39866 1.00000
Cl19 Cl 0.63278 0.88101 0.60134 1.00000
Cl20 Cl 0.36722 0.38101 0.89866 1.00000
Cl21 Cl 0.61899 0.39866 0.13278 1.00000
Cl22 Cl 0.11899 0.10134 0.86722 1.00000
Cl23 Cl 0.38101 0.89866 0.36722 1.00000
Cl24 Cl 0.88101 0.60134 0.63278 1.00000
