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TmIn2SbO8

Alexandria ALEX

Alex-ID: agm004904091 · Space group: Cmmm (#65)

Basic Information

Formula
TmIn2SbO8
Alex-ID
agm004904091
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.84
ų
Cell a
4.9231
Å
Cell b
4.9257
Å
Cell c
6.7563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIn2SbO8
Tm
1.00 · 8.3%
In
2.00 · 16.7%
Sb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-2.1086
eV/atom
Corrected total energy
-79.1018
eV
Raw total energy
-73.4835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
8.7151
Total magnetisation
2.0416
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

TmSbO4 TmO5 InSbO4 In2O3

Computed at

2023-01-03 07:20:01.999298

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: agm004904091).

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 agm004904091
data_agm004904091
_cell_length_a     4.92313
_cell_length_b     4.92569
_cell_length_c     6.75630
_cell_angle_alpha  90.00145
_cell_angle_beta   90.00098
_cell_angle_gamma  90.29981
_cell_volume       163.83670
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50001 0.50001 0.75561 1.00000
  In2 In 0.49999 0.49999 0.24439 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18673 0.81229 0.22618 1.00000
  O2 O 0.70942 0.71046 0.00001 1.00000
  O3 O 0.81329 0.18772 0.22618 1.00000
  O4 O 0.81327 0.18771 0.77382 1.00000
  O5 O 0.29058 0.28954 0.99999 1.00000
  O6 O 0.18671 0.81228 0.77382 1.00000
  O7 O 0.68678 0.68837 0.50000 1.00000
  O8 O 0.31322 0.31163 0.50000 1.00000
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