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Ba3SrTm2(OsO6)2

Alexandria ALEX

Alex-ID: agm010773059 · Space group: P1 (#1)

Basic Information

Formula
Ba3SrTm2(OsO6)2
Alex-ID
agm010773059
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.68
ų
Cell a
5.9175
Å
Cell b
5.9172
Å
Cell c
8.3589
Å
α angle
90.00
°
β angle
90.09
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrTm2(OsO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Tm
2.00 · 10.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-2.9047
eV/atom
Corrected total energy
-156.4521
eV
Raw total energy
-148.0247
eV

Electronic Structure

Indirect band gap
0.0161
eV
Direct band gap
0.0244
eV
DOS at Fermi level
4.1142
Total magnetisation
5.8886
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2TmOsO6 Ba2TmOsO6

Computed at

2024-04-23 02:28:57.631359

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: agm010773059).

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 agm010773059
data_agm010773059
_cell_length_a     5.91746
_cell_length_b     5.91721
_cell_length_c     8.35891
_cell_angle_alpha  89.99596
_cell_angle_beta   90.08778
_cell_angle_gamma  90.11028
_cell_volume       292.68479
_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
  Ba1 Ba 0.25027 0.25011 0.49992 1.00000
  Ba2 Ba 0.74972 0.75037 0.00001 1.00000
  Ba3 Ba 0.75160 0.74806 0.49999 1.00000
  Sr1 Sr 0.24335 0.25536 0.00047 1.00000
  Tm1 Tm 0.74908 0.24919 0.24860 1.00000
  Tm2 Tm 0.25072 0.75104 0.75144 1.00000
  Os1 Os 0.75065 0.25064 0.75208 1.00000
  Os2 Os 0.24958 0.74913 0.24789 1.00000
  O1 O 0.26416 0.76597 0.48640 1.00000
  O2 O 0.77434 0.26654 0.98809 1.00000
  O3 O 0.98224 0.00725 0.75356 1.00000
  O4 O 0.48228 0.50683 0.24810 1.00000
  O5 O 0.73594 0.23354 0.51357 1.00000
  O6 O 0.23579 0.72300 0.01188 1.00000
  O7 O 0.01757 0.99183 0.24395 1.00000
  O8 O 0.51949 0.49410 0.75157 1.00000
  O9 O 0.00950 0.51452 0.26369 1.00000
  O10 O 0.50164 0.02534 0.77190 1.00000
  O11 O 0.99596 0.48002 0.73714 1.00000
  O12 O 0.48608 0.98715 0.22973 1.00000
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