Sm10Te19
Alexandria ALEXAlex-ID: agm007752249 · Space group: P4_2/n (#86)
Basic Information
Formula
Sm10Te19
Alex-ID
agm007752249
Elements
2
Sites
58
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
1,788.70
ų
Cell a
9.9368
Å
Cell b
9.9368
Å
Cell c
18.1151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm10Te19
Sm
20.00 · 34.5%
Te
38.00 · 65.5%
Energy & Stability
Energy above hull
0.0044
eV/atom
Formation energy
-1.2765
eV/atom
Corrected total energy
-287.8908
eV
Raw total energy
-287.8908
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.1458
eV
DOS at Fermi level
6.8139
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A10B19_0_spg86
Decomposition
Sm2Te5 Sm5Te9
Computed at
2024-11-03 05:08:41.830989
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: agm007752249).
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 agm007752249
data_agm007752249
_cell_length_a 9.93683
_cell_length_b 9.93683
_cell_length_c 18.11510
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1788.69670
_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
Sm1 Sm 0.50000 0.00000 0.13204 1.00000
Sm2 Sm 0.50000 0.00000 0.63204 1.00000
Sm3 Sm 0.00000 0.50000 0.36796 1.00000
Sm4 Sm 0.00000 0.50000 0.86796 1.00000
Sm5 Sm 0.89783 0.80039 0.63990 1.00000
Sm6 Sm 0.69961 0.39783 0.13990 1.00000
Sm7 Sm 0.30039 0.60217 0.13990 1.00000
Sm8 Sm 0.10217 0.19961 0.63990 1.00000
Sm9 Sm 0.60217 0.69961 0.86010 1.00000
Sm10 Sm 0.80039 0.10217 0.36010 1.00000
Sm11 Sm 0.19961 0.89783 0.36010 1.00000
Sm12 Sm 0.39783 0.30039 0.86010 1.00000
Sm13 Sm 0.70563 0.39978 0.63165 1.00000
Sm14 Sm 0.10022 0.20563 0.13165 1.00000
Sm15 Sm 0.89978 0.79437 0.13165 1.00000
Sm16 Sm 0.29437 0.60022 0.63165 1.00000
Sm17 Sm 0.79437 0.10022 0.86835 1.00000
Sm18 Sm 0.39978 0.29437 0.36835 1.00000
Sm19 Sm 0.60022 0.70563 0.36835 1.00000
Sm20 Sm 0.20563 0.89978 0.86835 1.00000
Te1 Te 0.50000 0.00000 0.81269 1.00000
Te2 Te 0.50000 0.00000 0.31269 1.00000
Te3 Te 0.00000 0.50000 0.68731 1.00000
Te4 Te 0.00000 0.50000 0.18731 1.00000
Te5 Te 0.90066 0.80206 0.31310 1.00000
Te6 Te 0.69794 0.40066 0.81310 1.00000
Te7 Te 0.30206 0.59934 0.81310 1.00000
Te8 Te 0.09934 0.19794 0.31310 1.00000
Te9 Te 0.59934 0.69794 0.18690 1.00000
Te10 Te 0.80206 0.09934 0.68690 1.00000
Te11 Te 0.19794 0.90066 0.68690 1.00000
Te12 Te 0.40066 0.30206 0.18690 1.00000
Te13 Te 0.29987 0.59829 0.31761 1.00000
Te14 Te 0.90171 0.79987 0.81761 1.00000
Te15 Te 0.09829 0.20013 0.81761 1.00000
Te16 Te 0.70013 0.40171 0.31761 1.00000
Te17 Te 0.20013 0.90171 0.18239 1.00000
Te18 Te 0.59829 0.70013 0.68239 1.00000
Te19 Te 0.40171 0.29987 0.68239 1.00000
Te20 Te 0.79987 0.09829 0.18239 1.00000
Te21 Te 0.30833 0.11286 0.99973 1.00000
Te22 Te 0.38714 0.80833 0.49973 1.00000
Te23 Te 0.61286 0.19167 0.49973 1.00000
Te24 Te 0.69167 0.88714 0.99973 1.00000
Te25 Te 0.19167 0.38714 0.50027 1.00000
Te26 Te 0.11286 0.69167 0.00027 1.00000
Te27 Te 0.88714 0.30833 0.00027 1.00000
Te28 Te 0.80833 0.61286 0.50027 1.00000
Te29 Te 0.58753 0.22410 0.99927 1.00000
Te30 Te 0.27590 0.08753 0.49927 1.00000
Te31 Te 0.72410 0.91247 0.49927 1.00000
Te32 Te 0.41247 0.77590 0.99927 1.00000
Te33 Te 0.91247 0.27590 0.50073 1.00000
Te34 Te 0.22410 0.41247 0.00073 1.00000
Te35 Te 0.77590 0.58753 0.00073 1.00000
Te36 Te 0.08753 0.72410 0.50073 1.00000
Te37 Te 0.50000 0.50000 0.50000 1.00000
Te38 Te 0.00000 0.00000 0.00000 1.00000
