Sm5Te7MoBr3O23
Alexandria ALEXAlex-ID: agm011040554 · Space group: C2 (#5)
Basic Information
Formula
Sm5Te7MoBr3O23
Alex-ID
agm011040554
Elements
5
Sites
78
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,305.63
ų
Cell a
10.0334
Å
Cell b
10.0334
Å
Cell c
18.5200
Å
α angle
87.62
°
β angle
92.38
°
γ angle
44.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm5Te7MoBr3O23
Sm
10.00 · 12.8%
Te
14.00 · 17.9%
Mo
2.00 · 2.6%
Br
6.00 · 7.7%
O
46.00 · 59.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3168
eV/atom
Corrected total energy
-531.7063
eV
Raw total energy
-492.3389
eV
Electronic Structure
Indirect band gap
2.3836
eV
Direct band gap
2.3836
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D7E23_2_spg5
Decomposition
Sm5Te7MoBr3O23
Computed at
2025-02-18 05:18:53
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: agm011040554).
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 agm011040554
data_agm011040554
_cell_length_a 10.03339
_cell_length_b 10.03339
_cell_length_c 18.52000
_cell_angle_alpha 87.62252
_cell_angle_beta 92.37748
_cell_angle_gamma 44.78827
_cell_volume 1305.63063
_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 0.75974 0.75974 0.00000 1.00000
Sm2 Sm 0.24429 0.24429 0.00000 1.00000
Sm3 Sm 0.53235 0.24544 0.64031 1.00000
Sm4 Sm 0.75698 0.46409 0.64152 1.00000
Sm5 Sm 0.46409 0.75698 0.35848 1.00000
Sm6 Sm 0.24544 0.53235 0.35969 1.00000
Sm7 Sm 0.70422 0.81109 0.76040 1.00000
Sm8 Sm 0.19016 0.29363 0.76210 1.00000
Sm9 Sm 0.29363 0.19016 0.23790 1.00000
Sm10 Sm 0.81109 0.70422 0.23960 1.00000
Te1 Te 0.97655 0.68026 0.61033 1.00000
Te2 Te 0.31190 0.02468 0.61456 1.00000
Te3 Te 0.02468 0.31190 0.38544 1.00000
Te4 Te 0.68026 0.97655 0.38967 1.00000
Te5 Te 0.15763 0.59404 0.88429 1.00000
Te6 Te 0.40889 0.84128 0.88579 1.00000
Te7 Te 0.84128 0.40889 0.11421 1.00000
Te8 Te 0.59404 0.15763 0.11571 1.00000
Te9 Te 0.00528 0.99819 0.73772 1.00000
Te10 Te 0.99819 0.00528 0.26228 1.00000
Te11 Te 0.64404 0.14106 0.85776 1.00000
Te12 Te 0.85450 0.36363 0.86004 1.00000
Te13 Te 0.36363 0.85450 0.13996 1.00000
Te14 Te 0.14106 0.64404 0.14224 1.00000
Mo1 Mo 0.27536 0.72970 0.51977 1.00000
Mo2 Mo 0.72970 0.27536 0.48023 1.00000
Br1 Br 0.29569 0.29569 0.50000 1.00000
Br2 Br 0.70211 0.70211 0.50000 1.00000
Br3 Br 0.43700 0.56918 0.78594 1.00000
Br4 Br 0.56918 0.43700 0.21406 1.00000
Br5 Br 0.50841 0.50841 0.00000 1.00000
Br6 Br 0.97290 0.97290 0.00000 1.00000
O1 O 0.81134 0.89266 0.66708 1.00000
O2 O 0.10610 0.16425 0.67535 1.00000
O3 O 0.16425 0.10610 0.32465 1.00000
O4 O 0.89266 0.81134 0.33292 1.00000
O5 O 0.52416 0.16694 0.76629 1.00000
O6 O 0.83666 0.47258 0.76773 1.00000
O7 O 0.47258 0.83666 0.23227 1.00000
O8 O 0.16694 0.52416 0.23371 1.00000
O9 O 0.06482 0.56819 0.96518 1.00000
O10 O 0.43210 0.93554 0.96712 1.00000
O11 O 0.93554 0.43210 0.03288 1.00000
O12 O 0.56819 0.06482 0.03482 1.00000
O13 O 0.49624 0.51148 0.57596 1.00000
O14 O 0.51148 0.49624 0.42404 1.00000
O15 O 0.92449 0.55472 0.66343 1.00000
O16 O 0.40872 0.10913 0.66466 1.00000
O17 O 0.10913 0.40872 0.33534 1.00000
O18 O 0.55472 0.92449 0.33657 1.00000
O19 O 0.12716 0.88133 0.58535 1.00000
O20 O 0.88133 0.12716 0.41465 1.00000
O21 O 0.35979 0.31229 0.89155 1.00000
O22 O 0.69025 0.64456 0.89060 1.00000
O23 O 0.64456 0.69025 0.10940 1.00000
O24 O 0.31229 0.35979 0.10845 1.00000
O25 O 0.02853 0.58801 0.80780 1.00000
O26 O 0.41108 0.97182 0.80840 1.00000
O27 O 0.97182 0.41108 0.19160 1.00000
O28 O 0.58801 0.02853 0.19220 1.00000
O29 O 0.30663 0.85844 0.46621 1.00000
O30 O 0.15073 0.69101 0.46833 1.00000
O31 O 0.69101 0.15073 0.53167 1.00000
O32 O 0.85844 0.30663 0.53379 1.00000
O33 O 0.22079 0.51363 0.66232 1.00000
O34 O 0.50950 0.78121 0.66706 1.00000
O35 O 0.78121 0.50950 0.33294 1.00000
O36 O 0.51363 0.22079 0.33768 1.00000
O37 O 0.89934 0.94898 0.80485 1.00000
O38 O 0.04250 0.09853 0.81229 1.00000
O39 O 0.09853 0.04250 0.18771 1.00000
O40 O 0.94898 0.89934 0.19515 1.00000
O41 O 0.71311 0.91406 0.88558 1.00000
O42 O 0.08760 0.28288 0.88817 1.00000
O43 O 0.28288 0.08760 0.11183 1.00000
O44 O 0.91406 0.71311 0.11442 1.00000
O45 O 0.76649 0.23239 0.69097 1.00000
O46 O 0.23239 0.76649 0.30903 1.00000
