Sm8MnTe13Cl
Alexandria ALEXAlex-ID: agm022257584 · Space group: Cmc2_1 (#36)
Basic Information
Formula
Sm8MnTe13Cl
Alex-ID
agm022257584
Elements
4
Sites
46
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,380.90
ų
Cell a
13.5686
Å
Cell b
13.5686
Å
Cell c
24.1319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm8MnTe13Cl
Sm
16.00 · 34.8%
Mn
2.00 · 4.3%
Te
26.00 · 56.5%
Cl
2.00 · 4.3%
Energy & Stability
Energy above hull
0.0014
eV/atom
Formation energy
-1.3776
eV/atom
Corrected total energy
-241.4763
eV
Raw total energy
-241.4763
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.7550
Total magnetisation
7.5265
μB
Additional Information
Prototype ID
ABC8D13_0_spg36
Decomposition
Sm2Te3 Sm5Te9 SmCl3 Mn
Computed at
2025-02-26 11:10:28
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: agm022257584).
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 agm022257584
data_agm022257584
_cell_length_a 13.56863
_cell_length_b 13.56863
_cell_length_c 24.13193
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 161.89185
_cell_volume 1380.89710
_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 0.10450 0.89550 0.38362 1.00000
Sm2 Sm 0.27220 0.72780 0.40512 1.00000
Sm3 Sm 0.15055 0.84945 0.71765 1.00000
Sm4 Sm 0.72780 0.27220 0.90512 1.00000
Sm5 Sm 0.01544 0.98456 0.22179 1.00000
Sm6 Sm 0.56236 0.43764 0.89765 1.00000
Sm7 Sm 0.98456 0.01544 0.72179 1.00000
Sm8 Sm 0.30904 0.69096 0.73254 1.00000
Sm9 Sm 0.05248 0.94752 0.55525 1.00000
Sm10 Sm 0.43764 0.56236 0.39765 1.00000
Sm11 Sm 0.94752 0.05248 0.05525 1.00000
Sm12 Sm 0.63308 0.36692 0.06600 1.00000
Sm13 Sm 0.89550 0.10450 0.88362 1.00000
Sm14 Sm 0.36692 0.63308 0.56600 1.00000
Sm15 Sm 0.84945 0.15055 0.21765 1.00000
Sm16 Sm 0.69096 0.30904 0.23254 1.00000
Mn1 Mn 0.70832 0.29168 0.55876 1.00000
Mn2 Mn 0.29168 0.70832 0.05876 1.00000
Te1 Te 0.62392 0.37608 0.61939 1.00000
Te2 Te 0.56891 0.43109 0.75920 1.00000
Te3 Te 0.45206 0.54794 0.95839 1.00000
Te4 Te 0.30717 0.69283 0.86514 1.00000
Te5 Te 0.20422 0.79578 0.00236 1.00000
Te6 Te 0.82886 0.17114 0.99516 1.00000
Te7 Te 0.12869 0.87131 0.16351 1.00000
Te8 Te 0.79578 0.20422 0.50236 1.00000
Te9 Te 0.51722 0.48278 0.12108 1.00000
Te10 Te 0.14662 0.85338 0.85913 1.00000
Te11 Te 0.69283 0.30717 0.36514 1.00000
Te12 Te 0.85338 0.14662 0.35913 1.00000
Te13 Te 0.54794 0.45206 0.45839 1.00000
Te14 Te 0.43109 0.56891 0.25920 1.00000
Te15 Te 0.24526 0.75474 0.62317 1.00000
Te16 Te 0.75474 0.24526 0.12317 1.00000
Te17 Te 0.27237 0.72763 0.26606 1.00000
Te18 Te 0.17114 0.82886 0.49516 1.00000
Te19 Te 0.06399 0.93601 0.00002 1.00000
Te20 Te 0.41695 0.58305 0.78475 1.00000
Te21 Te 0.58305 0.41695 0.28475 1.00000
Te22 Te 0.93601 0.06399 0.50002 1.00000
Te23 Te 0.37608 0.62392 0.11939 1.00000
Te24 Te 0.72763 0.27237 0.76606 1.00000
Te25 Te 0.87131 0.12869 0.66351 1.00000
Te26 Te 0.48278 0.51722 0.62108 1.00000
Cl1 Cl 0.00363 0.99637 0.85330 1.00000
Cl2 Cl 0.99637 0.00363 0.35330 1.00000
