Sm5Ti2CuS5O7
Alexandria ALEXAlex-ID: agm010920161 · Space group: Pnma (#62)
Basic Information
Formula
Sm5Ti2CuS5O7
Alex-ID
agm010920161
Elements
5
Sites
80
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,331.33
ų
Cell a
3.8724
Å
Cell b
17.9083
Å
Cell c
19.1980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ti2CuS5O7
Sm
20.00 · 25.0%
Ti
8.00 · 10.0%
Cu
4.00 · 5.0%
S
20.00 · 25.0%
O
28.00 · 35.0%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-3.0458
eV/atom
Corrected total energy
-639.3161
eV
Raw total energy
-606.3828
eV
Electronic Structure
Indirect band gap
1.1357
eV
Direct band gap
1.1357
eV
DOS at Fermi level
-0.0167
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D5E7_0_spg62
Decomposition
SmCuS2 Sm2Ti2S2O5 Sm2SO2
Computed at
2024-08-24 23:48:46.187735
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: agm010920161).
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 agm010920161
data_agm010920161
_cell_length_a 3.87235
_cell_length_b 17.90830
_cell_length_c 19.19801
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1331.32890
_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 0.25000 0.70860 0.69010 1.00000
Sm2 Sm 0.75000 0.50197 0.89295 1.00000
Sm3 Sm 0.25000 0.53235 0.32004 1.00000
Sm4 Sm 0.25000 0.96765 0.82004 1.00000
Sm5 Sm 0.25000 0.49803 0.10705 1.00000
Sm6 Sm 0.25000 0.79140 0.19010 1.00000
Sm7 Sm 0.75000 0.80441 0.54328 1.00000
Sm8 Sm 0.75000 0.29140 0.30990 1.00000
Sm9 Sm 0.25000 0.00197 0.60705 1.00000
Sm10 Sm 0.75000 0.46765 0.67996 1.00000
Sm11 Sm 0.25000 0.87510 0.01146 1.00000
Sm12 Sm 0.25000 0.62490 0.51146 1.00000
Sm13 Sm 0.75000 0.20860 0.80990 1.00000
Sm14 Sm 0.75000 0.99803 0.39295 1.00000
Sm15 Sm 0.75000 0.37510 0.48854 1.00000
Sm16 Sm 0.25000 0.19559 0.45672 1.00000
Sm17 Sm 0.75000 0.69559 0.04328 1.00000
Sm18 Sm 0.75000 0.03235 0.17996 1.00000
Sm19 Sm 0.75000 0.12490 0.98854 1.00000
Sm20 Sm 0.25000 0.30441 0.95672 1.00000
Ti1 Ti 0.75000 0.82504 0.87804 1.00000
Ti2 Ti 0.25000 0.17496 0.12196 1.00000
Ti3 Ti 0.25000 0.38776 0.80387 1.00000
Ti4 Ti 0.75000 0.88776 0.69613 1.00000
Ti5 Ti 0.25000 0.11224 0.30387 1.00000
Ti6 Ti 0.75000 0.61224 0.19613 1.00000
Ti7 Ti 0.25000 0.32504 0.62196 1.00000
Ti8 Ti 0.75000 0.67496 0.37804 1.00000
Cu1 Cu 0.75000 0.14513 0.64588 1.00000
Cu2 Cu 0.25000 0.64513 0.85412 1.00000
Cu3 Cu 0.25000 0.85487 0.35412 1.00000
Cu4 Cu 0.75000 0.35487 0.14588 1.00000
S1 S 0.75000 0.04433 0.72232 1.00000
S2 S 0.75000 0.79089 0.31925 1.00000
S3 S 0.25000 0.11549 0.87165 1.00000
S4 S 0.25000 0.20911 0.68075 1.00000
S5 S 0.75000 0.53256 0.43411 1.00000
S6 S 0.75000 0.88451 0.12835 1.00000
S7 S 0.75000 0.61549 0.62835 1.00000
S8 S 0.25000 0.29089 0.18075 1.00000
S9 S 0.25000 0.38451 0.37165 1.00000
S10 S 0.75000 0.09612 0.53274 1.00000
S11 S 0.25000 0.90388 0.46726 1.00000
S12 S 0.25000 0.95567 0.27768 1.00000
S13 S 0.25000 0.59612 0.96726 1.00000
S14 S 0.75000 0.70911 0.81925 1.00000
S15 S 0.75000 0.40388 0.03274 1.00000
S16 S 0.25000 0.46744 0.56589 1.00000
S17 S 0.25000 0.54433 0.77768 1.00000
S18 S 0.75000 0.45567 0.22232 1.00000
S19 S 0.75000 0.96744 0.93411 1.00000
S20 S 0.25000 0.03256 0.06589 1.00000
O1 O 0.25000 0.75444 0.07326 1.00000
O2 O 0.25000 0.21081 0.32793 1.00000
O3 O 0.75000 0.69732 0.47311 1.00000
O4 O 0.25000 0.90631 0.69956 1.00000
O5 O 0.75000 0.40631 0.80044 1.00000
O6 O 0.25000 0.59369 0.19956 1.00000
O7 O 0.25000 0.65718 0.38115 1.00000
O8 O 0.75000 0.09369 0.30044 1.00000
O9 O 0.25000 0.84282 0.88115 1.00000
O10 O 0.75000 0.78919 0.67207 1.00000
O11 O 0.75000 0.89324 0.79595 1.00000
O12 O 0.25000 0.30268 0.52689 1.00000
O13 O 0.75000 0.57452 0.10253 1.00000
O14 O 0.75000 0.92548 0.60253 1.00000
O15 O 0.75000 0.24556 0.92674 1.00000
O16 O 0.75000 0.25444 0.42674 1.00000
O17 O 0.75000 0.60676 0.29595 1.00000
O18 O 0.25000 0.74556 0.57326 1.00000
O19 O 0.75000 0.15718 0.11885 1.00000
O20 O 0.25000 0.19732 0.02689 1.00000
O21 O 0.25000 0.07452 0.39747 1.00000
O22 O 0.25000 0.10676 0.20405 1.00000
O23 O 0.75000 0.71081 0.17207 1.00000
O24 O 0.25000 0.39324 0.70405 1.00000
O25 O 0.75000 0.34282 0.61885 1.00000
O26 O 0.25000 0.28919 0.82793 1.00000
O27 O 0.25000 0.42548 0.89747 1.00000
O28 O 0.75000 0.80268 0.97311 1.00000
