KNd3(TeI3)2
Alexandria ALEXAlex-ID: agm071521870 · Space group: P4_332 (#212)
Basic Information
Formula
KNd3(TeI3)2
Alex-ID
agm071521870
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,418.90
ų
Cell a
13.4237
Å
Cell b
13.4237
Å
Cell c
13.4237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNd3(TeI3)2
K
4.00 · 8.3%
Nd
12.00 · 25.0%
Te
8.00 · 16.7%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0201
eV/atom
Formation energy
-1.4241
eV/atom
Corrected total energy
-192.3726
eV
Raw total energy
-192.3726
eV
Electronic Structure
Indirect band gap
2.2875
eV
Direct band gap
2.3071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
K2NdI5 Nd2Te3 NdI3
Computed at
2024-09-10 06:15:46.633952
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: agm071521870).
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 agm071521870
data_agm071521870
_cell_length_a 13.42372
_cell_length_b 13.42372
_cell_length_c 13.42372
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2418.90294
_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
K1 K 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Nd1 Nd 0.12500 0.59587 0.65413 1.00000
Nd2 Nd 0.37500 0.40413 0.15413 1.00000
Nd3 Nd 0.87500 0.09587 0.84587 1.00000
Nd4 Nd 0.62500 0.90413 0.34587 1.00000
Nd5 Nd 0.65413 0.12500 0.59587 1.00000
Nd6 Nd 0.15413 0.37500 0.40413 1.00000
Nd7 Nd 0.84587 0.87500 0.09587 1.00000
Nd8 Nd 0.34587 0.62500 0.90413 1.00000
Nd9 Nd 0.59587 0.65413 0.12500 1.00000
Nd10 Nd 0.40413 0.15413 0.37500 1.00000
Nd11 Nd 0.09587 0.84587 0.87500 1.00000
Nd12 Nd 0.90413 0.34587 0.62500 1.00000
Te1 Te 0.38349 0.38349 0.38349 1.00000
Te2 Te 0.11651 0.61651 0.88349 1.00000
Te3 Te 0.61651 0.88349 0.11651 1.00000
Te4 Te 0.88349 0.11651 0.61651 1.00000
Te5 Te 0.63349 0.13349 0.36651 1.00000
Te6 Te 0.86651 0.86651 0.86651 1.00000
Te7 Te 0.13349 0.36651 0.63349 1.00000
Te8 Te 0.36651 0.63349 0.13349 1.00000
I1 I 0.63840 0.10935 0.83568 1.00000
I2 I 0.86160 0.89065 0.33568 1.00000
I3 I 0.36160 0.60935 0.66432 1.00000
I4 I 0.13840 0.39065 0.16432 1.00000
I5 I 0.83568 0.63840 0.10935 1.00000
I6 I 0.33568 0.86160 0.89065 1.00000
I7 I 0.66432 0.36160 0.60935 1.00000
I8 I 0.16432 0.13840 0.39065 1.00000
I9 I 0.10935 0.83568 0.63840 1.00000
I10 I 0.89065 0.33568 0.86160 1.00000
I11 I 0.60935 0.66432 0.36160 1.00000
I12 I 0.39065 0.16432 0.13840 1.00000
I13 I 0.35935 0.38840 0.91432 1.00000
I14 I 0.14065 0.61160 0.41432 1.00000
I15 I 0.85935 0.11160 0.08568 1.00000
I16 I 0.64065 0.88840 0.58568 1.00000
I17 I 0.88840 0.58568 0.64065 1.00000
I18 I 0.11160 0.08568 0.85935 1.00000
I19 I 0.61160 0.41432 0.14065 1.00000
I20 I 0.38840 0.91432 0.35935 1.00000
I21 I 0.08568 0.85935 0.11160 1.00000
I22 I 0.58568 0.64065 0.88840 1.00000
I23 I 0.91432 0.35935 0.38840 1.00000
I24 I 0.41432 0.14065 0.61160 1.00000
