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Sr2TaMnO6

Alexandria ALEX

Alex-ID: agm010717856 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2TaMnO6
Alex-ID
agm010717856
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.81
ų
Cell a
9.9046
Å
Cell b
9.9046
Å
Cell c
9.9046
Å
α angle
33.30
°
β angle
33.30
°
γ angle
33.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TaMnO6
Sr
4.00 · 20.0%
Ta
2.00 · 10.0%
Mn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1064
eV/atom
Corrected total energy
-170.4287
eV
Raw total energy
-158.6395
eV

Electronic Structure

Indirect band gap
0.5837
eV
Direct band gap
0.6198
eV
DOS at Fermi level
-0.1106
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_2575_spg166

Decomposition

Sr2TaMnO6

Computed at

2024-05-15 05:07:12.538344

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: agm010717856).

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 agm010717856
data_agm010717856
_cell_length_a     9.90458
_cell_length_b     9.90458
_cell_length_c     9.90458
_cell_angle_alpha  33.30322
_cell_angle_beta   33.30322
_cell_angle_gamma  33.30322
_cell_volume       260.81073
_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 0.74180 0.74180 0.74180 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.25820 0.25820 0.25820 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.87710 0.87710 0.87710 1.00000
  Ta2 Ta 0.12290 0.12290 0.12290 1.00000
  Mn1 Mn 0.37332 0.37332 0.37332 1.00000
  Mn2 Mn 0.62668 0.62668 0.62668 1.00000
  O1 O 0.75432 0.25026 0.25026 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.24568 0.74974 0.74974 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.74974 0.24568 0.74974 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.25026 0.75432 0.25026 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.74974 0.74974 0.24568 1.00000
  O11 O 0.00000 0.00000 0.50000 1.00000
  O12 O 0.25026 0.25026 0.75432 1.00000
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