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Sr2Sc(TcO4)3

Alexandria ALEX

Alex-ID: agm004493545 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Sc(TcO4)3
Alex-ID
agm004493545
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
284.04
ų
Cell a
7.3753
Å
Cell b
7.3753
Å
Cell c
7.3753
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc(TcO4)3
Sr
2.00 · 11.1%
Sc
1.00 · 5.6%
Tc
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-2.3777
eV/atom
Corrected total energy
-143.1062
eV
Raw total energy
-134.6787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
8.3492
Total magnetisation
2.9607
μB

Additional Information

Prototype ID

AB2C3D12_119_spg166

Decomposition

SrTcO4 Sr(TcO4)2 Sc2O3 TcO2

Computed at

2022-06-20 20:32:03.735014

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: agm004493545).

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 agm004493545
data_agm004493545
_cell_length_a     7.37527
_cell_length_b     7.37527
_cell_length_c     7.37527
_cell_angle_alpha  60.05755
_cell_angle_beta   60.05755
_cell_angle_gamma  60.05755
_cell_volume       284.04316
_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 0.69527 0.69527 0.69527 1.00000
  Sr2 Sr 0.30473 0.30473 0.30473 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30413 0.30413 0.93848 1.00000
  O2 O 0.91952 0.91952 0.34582 1.00000
  O3 O 0.34582 0.91952 0.91952 1.00000
  O4 O 0.93848 0.30413 0.30413 1.00000
  O5 O 0.91952 0.34582 0.91952 1.00000
  O6 O 0.30413 0.93848 0.30413 1.00000
  O7 O 0.69587 0.69587 0.06152 1.00000
  O8 O 0.08048 0.08048 0.65418 1.00000
  O9 O 0.65418 0.08048 0.08048 1.00000
  O10 O 0.06152 0.69587 0.69587 1.00000
  O11 O 0.08048 0.65418 0.08048 1.00000
  O12 O 0.69587 0.06152 0.69587 1.00000
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