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ErTl2(SbO3)2

Alexandria ALEX

Alex-ID: agm004577288 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ErTl2(SbO3)2
Alex-ID
agm004577288
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.27
ų
Cell a
6.1706
Å
Cell b
5.8763
Å
Cell c
7.8589
Å
α angle
112.22
°
β angle
90.00
°
γ angle
121.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTl2(SbO3)2
Er
1.00 · 9.1%
Tl
2.00 · 18.2%
Sb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-1.9585
eV/atom
Corrected total energy
-68.8332
eV
Raw total energy
-64.6195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_332_spg12

Decomposition

TlSbO3 Er3SbO7 Er3Sb5O12 Tl

Computed at

2022-06-24 19:59:55.130810

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: agm004577288).

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 agm004577288
data_agm004577288
_cell_length_a     6.17061
_cell_length_b     5.87631
_cell_length_c     7.85886
_cell_angle_alpha  112.21827
_cell_angle_beta   90.00000
_cell_angle_gamma  121.67103
_cell_volume       217.27474
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.71471 0.42941 0.20257 1.00000
  Tl2 Tl 0.28529 0.57059 0.79743 1.00000
  Sb1 Sb 0.93499 0.86999 0.75874 1.00000
  Sb2 Sb 0.06501 0.13001 0.24126 1.00000
  O1 O 0.73896 0.47793 0.54029 1.00000
  O2 O 0.18462 0.90135 0.28190 1.00000
  O3 O 0.28327 0.09865 0.71810 1.00000
  O4 O 0.81538 0.09865 0.71810 1.00000
  O5 O 0.71673 0.90135 0.28190 1.00000
  O6 O 0.26104 0.52207 0.45971 1.00000
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