Nd10Te19
Alexandria ALEXAlex-ID: agm007752238 · Space group: P4_2/n (#86)
Basic Information
Formula
Nd10Te19
Alex-ID
agm007752238
Elements
2
Sites
58
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
1,836.23
ų
Cell a
10.0169
Å
Cell b
10.0169
Å
Cell c
18.3004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd10Te19
Nd
20.00 · 34.5%
Te
38.00 · 65.5%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-1.3060
eV/atom
Corrected total energy
-290.5810
eV
Raw total energy
-290.5810
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.1472
eV
DOS at Fermi level
7.0683
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A10B19_0_spg86
Decomposition
Nd2Te5 Nd8Te15
Computed at
2024-11-27 00:54:17.580291
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: agm007752238).
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 agm007752238
data_agm007752238
_cell_length_a 10.01689
_cell_length_b 10.01689
_cell_length_c 18.30040
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1836.22612
_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
Nd1 Nd 0.00000 0.50000 0.13202 1.00000
Nd2 Nd 0.00000 0.50000 0.63202 1.00000
Nd3 Nd 0.50000 0.00000 0.36798 1.00000
Nd4 Nd 0.50000 0.00000 0.86798 1.00000
Nd5 Nd 0.39784 0.30093 0.64018 1.00000
Nd6 Nd 0.19907 0.89784 0.14018 1.00000
Nd7 Nd 0.80093 0.10216 0.14018 1.00000
Nd8 Nd 0.60216 0.69907 0.64018 1.00000
Nd9 Nd 0.10216 0.19907 0.85982 1.00000
Nd10 Nd 0.30093 0.60216 0.35982 1.00000
Nd11 Nd 0.69907 0.39784 0.35982 1.00000
Nd12 Nd 0.89784 0.80093 0.85982 1.00000
Nd13 Nd 0.20572 0.90044 0.63176 1.00000
Nd14 Nd 0.59956 0.70572 0.13176 1.00000
Nd15 Nd 0.40044 0.29428 0.13176 1.00000
Nd16 Nd 0.79428 0.09956 0.63176 1.00000
Nd17 Nd 0.29428 0.59956 0.86824 1.00000
Nd18 Nd 0.90044 0.79428 0.36824 1.00000
Nd19 Nd 0.09956 0.20572 0.36824 1.00000
Nd20 Nd 0.70572 0.40044 0.86824 1.00000
Te1 Te 0.00000 0.50000 0.81284 1.00000
Te2 Te 0.00000 0.50000 0.31284 1.00000
Te3 Te 0.50000 0.00000 0.68716 1.00000
Te4 Te 0.50000 0.00000 0.18716 1.00000
Te5 Te 0.40037 0.30198 0.31344 1.00000
Te6 Te 0.19802 0.90037 0.81344 1.00000
Te7 Te 0.80198 0.09963 0.81344 1.00000
Te8 Te 0.59963 0.69802 0.31344 1.00000
Te9 Te 0.09963 0.19802 0.18656 1.00000
Te10 Te 0.30198 0.59963 0.68656 1.00000
Te11 Te 0.69802 0.40037 0.68656 1.00000
Te12 Te 0.90037 0.80198 0.18656 1.00000
Te13 Te 0.79978 0.09798 0.31801 1.00000
Te14 Te 0.40202 0.29978 0.81801 1.00000
Te15 Te 0.59798 0.70022 0.81801 1.00000
Te16 Te 0.20022 0.90202 0.31801 1.00000
Te17 Te 0.70022 0.40202 0.18199 1.00000
Te18 Te 0.09798 0.20022 0.68199 1.00000
Te19 Te 0.90202 0.79978 0.68199 1.00000
Te20 Te 0.29978 0.59798 0.18199 1.00000
Te21 Te 0.80812 0.61510 0.99952 1.00000
Te22 Te 0.88490 0.30812 0.49952 1.00000
Te23 Te 0.11510 0.69188 0.49952 1.00000
Te24 Te 0.19188 0.38490 0.99952 1.00000
Te25 Te 0.69188 0.88490 0.50048 1.00000
Te26 Te 0.61510 0.19188 0.00048 1.00000
Te27 Te 0.38490 0.80812 0.00048 1.00000
Te28 Te 0.30812 0.11510 0.50048 1.00000
Te29 Te 0.08665 0.72256 0.99942 1.00000
Te30 Te 0.77744 0.58665 0.49942 1.00000
Te31 Te 0.22256 0.41335 0.49942 1.00000
Te32 Te 0.91335 0.27744 0.99942 1.00000
Te33 Te 0.41335 0.77744 0.50058 1.00000
Te34 Te 0.72256 0.91335 0.00058 1.00000
Te35 Te 0.27744 0.08665 0.00058 1.00000
Te36 Te 0.58665 0.22256 0.50058 1.00000
Te37 Te 0.00000 0.00000 0.50000 1.00000
Te38 Te 0.50000 0.50000 0.00000 1.00000
