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Sr2TmSbO6

Alexandria ALEX

Alex-ID: agm002299752 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2TmSbO6
Alex-ID
agm002299752
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.09
ų
Cell a
5.8551
Å
Cell b
5.8686
Å
Cell c
5.8308
Å
α angle
60.37
°
β angle
59.92
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TmSbO6
Sb
1.00 · 10.0%
Tm
1.00 · 10.0%
O
6.00 · 60.0%
Sr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-3.1393
eV/atom
Corrected total energy
-73.1151
eV
Raw total energy
-68.9013
eV

Electronic Structure

Indirect band gap
3.5273
eV
Direct band gap
3.6248
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sr2TmSbO6

Computed at

2018-10-18 10:55:48

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: agm002299752).

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 agm002299752
data_agm002299752
_cell_length_a     5.85510
_cell_length_b     5.86863
_cell_length_c     5.83076
_cell_angle_alpha  60.37378
_cell_angle_beta   59.91515
_cell_angle_gamma  60.11000
_cell_volume       142.09342
_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
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 1.00000 0.00000 1.00000 1.00000
  O1 O 0.30434 0.69492 0.21813 1.00000
  O2 O 0.26274 0.81604 0.65856 1.00000
  O3 O 0.21480 0.30771 0.77824 1.00000
  O4 O 0.78520 0.69229 0.22176 1.00000
  O5 O 0.73726 0.18396 0.34144 1.00000
  O6 O 0.69566 0.30508 0.78187 1.00000
  Sr1 Sr 0.75147 0.73847 0.75802 1.00000
  Sr2 Sr 0.24853 0.26153 0.24198 1.00000
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