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Sr2TmOsO6

Alexandria ALEX

Alex-ID: agm004936033 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2TmOsO6
Alex-ID
agm004936033
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
278.08
ų
Cell a
5.7975
Å
Cell b
5.8392
Å
Cell c
8.2144
Å
α angle
90.00
°
β angle
90.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TmOsO6
Sr
4.00 · 20.0%
Tm
2.00 · 10.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9233
eV/atom
Corrected total energy
-156.1247
eV
Raw total energy
-147.6973
eV

Electronic Structure

Indirect band gap
0.1496
eV
Direct band gap
0.1680
eV
DOS at Fermi level
1.7026
Total magnetisation
6.0121
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Sr2TmOsO6

Computed at

2022-07-31 08:50:04.260656

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: agm004936033).

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 agm004936033
data_agm004936033
_cell_length_a     5.79755
_cell_length_b     5.83921
_cell_length_c     8.21445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.25589
_cell_angle_gamma  90.00000
_cell_volume       278.08201
_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
  Sr1 Sr 0.00714 0.96792 0.24945 1.00000
  Sr2 Sr 0.50714 0.53208 0.74945 1.00000
  Sr3 Sr 0.99286 0.03208 0.75055 1.00000
  Sr4 Sr 0.49286 0.46792 0.25055 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  O1 O 0.27028 0.70432 0.03644 1.00000
  O2 O 0.77028 0.79568 0.53644 1.00000
  O3 O 0.72972 0.29568 0.96356 1.00000
  O4 O 0.22972 0.20432 0.46356 1.00000
  O5 O 0.29808 0.72854 0.46210 1.00000
  O6 O 0.79808 0.77146 0.96210 1.00000
  O7 O 0.70192 0.27146 0.53790 1.00000
  O8 O 0.20192 0.22854 0.03790 1.00000
  O9 O 0.92978 0.51688 0.23669 1.00000
  O10 O 0.42978 0.98312 0.73669 1.00000
  O11 O 0.07022 0.48312 0.76331 1.00000
  O12 O 0.57022 0.01688 0.26331 1.00000
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