Navigation

HEAS Data Platform · Materials Science Database

SmTl2TeO8

Alexandria ALEX

Alex-ID: agm004900860 · Space group: Cmmm (#65)

Basic Information

Formula
SmTl2TeO8
Alex-ID
agm004900860
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.95
ų
Cell a
5.0487
Å
Cell b
5.0606
Å
Cell c
6.9655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTl2TeO8
Sm
1.00 · 8.3%
Tl
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-1.6790
eV/atom
Corrected total energy
-72.4117
eV
Raw total energy
-66.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.6924
Total magnetisation
1.0538
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Tl2TeO6 Sm2TeO6 Tl6TeO12 SmO9

Computed at

2023-01-06 22:35:21.353101

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: agm004900860).

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 agm004900860
data_agm004900860
_cell_length_a     5.04869
_cell_length_b     5.06060
_cell_length_c     6.96545
_cell_angle_alpha  89.99860
_cell_angle_beta   89.99914
_cell_angle_gamma  90.62324
_cell_volume       177.95238
_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
  Tl1 Tl 0.49999 0.49999 0.75731 1.00000
  Tl2 Tl 0.50001 0.50001 0.24269 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17779 0.81956 0.21037 1.00000
  O2 O 0.71838 0.72206 1.00000 1.00000
  O3 O 0.82221 0.18043 0.21036 1.00000
  O4 O 0.82221 0.18044 0.78963 1.00000
  O5 O 0.28162 0.27794 0.00000 1.00000
  O6 O 0.17779 0.81957 0.78964 1.00000
  O7 O 0.68363 0.68857 0.50000 1.00000
  O8 O 0.31637 0.31143 0.50000 1.00000
Get direct link