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Sc5(TcO6)2

Alexandria ALEX

Alex-ID: agm005652375 · Space group: C2/m (#12)

Basic Information

Formula
Sc5(TcO6)2
Alex-ID
agm005652375
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.84
ų
Cell a
5.4847
Å
Cell b
7.2276
Å
Cell c
6.4347
Å
α angle
105.96
°
β angle
115.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(TcO6)2
Sc
5.00 · 26.3%
Tc
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-3.2171
eV/atom
Corrected total energy
-173.0134
eV
Raw total energy
-164.5859
eV

Electronic Structure

Indirect band gap
0.0399
eV
Direct band gap
0.1140
eV
DOS at Fermi level
2.2755
Total magnetisation
0.9029
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Sc(TcO4)3 TcO2 Sc2O3

Computed at

2023-06-26 02:29:51.263672

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: agm005652375).

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 agm005652375
data_agm005652375
_cell_length_a     5.48469
_cell_length_b     7.22758
_cell_length_c     6.43471
_cell_angle_alpha  105.96061
_cell_angle_beta   115.22537
_cell_angle_gamma  90.00000
_cell_volume       219.83569
_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
  Sc1 Sc 0.70138 0.35826 0.40277 1.00000
  Sc2 Sc 0.68248 0.79514 0.36496 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.31752 0.20486 0.63504 1.00000
  Sc5 Sc 0.29862 0.64174 0.59723 1.00000
  Tc1 Tc 0.21614 1.00000 1.00000 1.00000
  Tc2 Tc 0.78386 0.00000 0.00000 1.00000
  O1 O 0.01619 0.79397 0.03237 1.00000
  O2 O 0.92289 0.11008 0.34798 1.00000
  O3 O 0.42509 0.11008 0.34798 1.00000
  O4 O 0.89696 0.56008 0.29854 1.00000
  O5 O 0.40158 0.56008 0.29854 1.00000
  O6 O 0.49503 0.18613 0.99006 1.00000
  O7 O 0.50497 0.81387 0.00994 1.00000
  O8 O 0.10304 0.43992 0.70146 1.00000
  O9 O 0.59842 0.43992 0.70146 1.00000
  O10 O 0.07711 0.88992 0.65202 1.00000
  O11 O 0.57491 0.88992 0.65202 1.00000
  O12 O 0.98381 0.20603 0.96763 1.00000
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