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TmSbSO2

Alexandria ALEX

Alex-ID: agm005010107 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TmSbSO2
Alex-ID
agm005010107
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
175.65
ų
Cell a
3.8746
Å
Cell b
6.2173
Å
Cell c
7.5527
Å
α angle
105.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSbSO2
Tm
2.00 · 20.0%
Sb
2.00 · 20.0%
S
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-2.4759
eV/atom
Corrected total energy
-70.0343
eV
Raw total energy
-65.8982
eV

Electronic Structure

Indirect band gap
1.9037
eV
Direct band gap
2.4818
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Tm3Sb5O12 Sb2S3 Tm2O3

Computed at

2022-07-04 22:25:01.752629

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: agm005010107).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005010107
data_agm005010107
_cell_length_a     3.87458
_cell_length_b     6.21732
_cell_length_c     7.55268
_cell_angle_alpha  105.11527
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.64537
_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
  Tm1 Tm 0.25000 0.70198 0.93029 1.00000
  Tm2 Tm 0.75000 0.29802 0.06971 1.00000
  Sb1 Sb 0.25000 0.68665 0.40408 1.00000
  Sb2 Sb 0.75000 0.31335 0.59592 1.00000
  S1 S 0.25000 0.06882 0.81039 1.00000
  S2 S 0.75000 0.93118 0.18961 1.00000
  O1 O 0.75000 0.50654 0.38557 1.00000
  O2 O 0.25000 0.49346 0.61443 1.00000
  O3 O 0.75000 0.51563 0.86233 1.00000
  O4 O 0.25000 0.48437 0.13767 1.00000
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