Navigation

HEAS Data Platform · Materials Science Database

SmTl(SeO3)2

Alexandria ALEX

Alex-ID: agm056852014 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SmTl(SeO3)2
Alex-ID
agm056852014
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
370.13
ų
Cell a
5.8532
Å
Cell b
6.8435
Å
Cell c
10.8860
Å
α angle
90.00
°
β angle
121.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTl(SeO3)2
Sm
2.00 · 10.0%
Tl
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.9847
eV/atom
Corrected total energy
-127.3347
eV
Raw total energy
-118.9072
eV

Electronic Structure

Indirect band gap
3.7425
eV
Direct band gap
3.7425
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2226_spg4

Decomposition

Tl2SeO3 Sm2(SeO3)3

Computed at

2025-01-19 01:45:56

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: agm056852014).

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 agm056852014
data_agm056852014
_cell_length_a     5.85321
_cell_length_b     6.84347
_cell_length_c     10.88598
_cell_angle_alpha  90.00000
_cell_angle_beta   121.91547
_cell_angle_gamma  90.00000
_cell_volume       370.13369
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.73786 0.04156 0.74581 1.00000
  Se2 Se 0.73786 0.45844 0.24581 1.00000
  Se3 Se 0.26214 0.95844 0.25419 1.00000
  Se4 Se 0.26214 0.54156 0.75419 1.00000
  O1 O 0.18051 0.70372 0.61480 1.00000
  O2 O 0.18051 0.79628 0.11480 1.00000
  O3 O 0.81949 0.29628 0.38520 1.00000
  O4 O 0.81949 0.20372 0.88520 1.00000
  O5 O 0.56743 0.63583 0.89071 1.00000
  O6 O 0.56743 0.86417 0.39071 1.00000
  O7 O 0.43257 0.36417 0.10929 1.00000
  O8 O 0.43257 0.13583 0.60929 1.00000
  O9 O 0.04416 0.60963 0.80812 1.00000
  O10 O 0.04416 0.89037 0.30812 1.00000
  O11 O 0.95584 0.39037 0.19188 1.00000
  O12 O 0.95584 0.10963 0.69188 1.00000
Get direct link