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BaSr2TcO5

Alexandria ALEX

Alex-ID: agm005177995 · Space group: Immm (#71)

Basic Information

Formula
BaSr2TcO5
Alex-ID
agm005177995
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.34
ų
Cell a
3.8674
Å
Cell b
6.0854
Å
Cell c
7.0045
Å
α angle
115.75
°
β angle
106.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2TcO5
Ba
1.00 · 11.1%
Sr
2.00 · 22.2%
Tc
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-2.7238
eV/atom
Corrected total energy
-64.9726
eV
Raw total energy
-61.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
0.7054
Total magnetisation
0.9846
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

BaTcO3 SrO

Computed at

2023-01-17 16:10:28.841081

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: agm005177995).

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 agm005177995
data_agm005177995
_cell_length_a     3.86736
_cell_length_b     6.08545
_cell_length_c     7.00449
_cell_angle_alpha  115.74687
_cell_angle_beta   106.02537
_cell_angle_gamma  90.00000
_cell_volume       141.33633
_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 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.21391 0.21391 0.42781 1.00000
  Sr2 Sr 0.78609 0.78609 0.57219 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62740 0.89147 0.25480 1.00000
  O2 O 0.37260 0.10853 0.74520 1.00000
  O3 O 0.37260 0.63667 0.74520 1.00000
  O4 O 0.62740 0.36333 0.25480 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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