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SmTl2SbO4

Alexandria ALEX

Alex-ID: agm004868645 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmTl2SbO4
Alex-ID
agm004868645
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
283.19
ų
Cell a
7.3699
Å
Cell b
7.3699
Å
Cell c
7.3709
Å
α angle
120.00
°
β angle
120.00
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTl2SbO4
Sm
2.00 · 12.5%
Tl
4.00 · 25.0%
Sb
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
-1.8475
eV/atom
Corrected total energy
-96.3827
eV
Raw total energy
-90.7644
eV

Electronic Structure

Indirect band gap
0.0291
eV
Direct band gap
0.0291
eV
DOS at Fermi level
0.3285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Sm3SbO7 TlSbO3 Sm3Sb5O12 Tl

Computed at

2022-07-19 01:58:06.936840

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: agm004868645).

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 agm004868645
data_agm004868645
_cell_length_a     7.36989
_cell_length_b     7.36989
_cell_length_c     7.37092
_cell_angle_alpha  120.00466
_cell_angle_beta   120.00472
_cell_angle_gamma  89.94608
_cell_volume       283.18543
_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 0.00000 0.50000 0.00001 1.00000
  Sm2 Sm 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  O1 O 0.18070 0.72854 0.95459 1.00000
  O2 O 0.77146 0.31931 0.54541 1.00000
  O3 O 0.22854 0.68068 0.45459 1.00000
  O4 O 0.81932 0.27147 0.04541 1.00000
  O5 O 0.77191 0.72823 0.95779 1.00000
  O6 O 0.77176 0.72809 0.54222 1.00000
  O7 O 0.22823 0.27191 0.45778 1.00000
  O8 O 0.22809 0.27177 0.04222 1.00000
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