Navigation

HEAS Data Platform · Materials Science Database

Ba2SrTcO6

Alexandria ALEX

Alex-ID: agm054083409 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2SrTcO6
Alex-ID
agm054083409
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
323.76
ų
Cell a
6.0958
Å
Cell b
6.1600
Å
Cell c
10.5211
Å
α angle
55.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrTcO6
Ba
4.00 · 20.0%
Sr
2.00 · 10.0%
Tc
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7302
eV/atom
Corrected total energy
-145.9054
eV
Raw total energy
-137.4780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
8.6410
Total magnetisation
1.9982
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ba2SrTcO6

Computed at

2024-11-02 16:23:24.414667

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: agm054083409).

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 agm054083409
data_agm054083409
_cell_length_a     6.09580
_cell_length_b     6.16002
_cell_length_c     10.52107
_cell_angle_alpha  55.03544
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.76157
_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 0.01669 0.25894 0.24787 1.00000
  Ba2 Ba 0.48331 0.25894 0.74787 1.00000
  Ba3 Ba 0.98331 0.74106 0.75213 1.00000
  Ba4 Ba 0.51669 0.74106 0.25213 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  O1 O 0.29263 0.70070 0.03529 1.00000
  O2 O 0.20737 0.70070 0.53529 1.00000
  O3 O 0.70737 0.29930 0.96471 1.00000
  O4 O 0.79263 0.29930 0.46471 1.00000
  O5 O 0.24214 0.33598 0.46221 1.00000
  O6 O 0.25786 0.33598 0.96221 1.00000
  O7 O 0.75786 0.66402 0.53779 1.00000
  O8 O 0.74214 0.66402 0.03779 1.00000
  O9 O 0.49045 0.21446 0.21946 1.00000
  O10 O 0.00955 0.21446 0.71946 1.00000
  O11 O 0.50955 0.78554 0.78054 1.00000
  O12 O 0.99045 0.78554 0.28054 1.00000
Get direct link