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Sr2Tm(TcO4)3

Alexandria ALEX

Alex-ID: agm004494367 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Tm(TcO4)3
Alex-ID
agm004494367
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.11
ų
Cell a
6.7173
Å
Cell b
6.7173
Å
Cell c
6.7173
Å
α angle
66.68
°
β angle
66.68
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tm(TcO4)3
Sr
2.00 · 11.1%
Tm
1.00 · 5.6%
Tc
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-2.3994
eV/atom
Corrected total energy
-141.6367
eV
Raw total energy
-133.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.7302
Total magnetisation
0.4615
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

SrTcO4 Tm5(TcO6)2 Sr(TcO4)2 TcO2

Computed at

2022-06-20 20:05:35.249931

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: agm004494367).

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 agm004494367
data_agm004494367
_cell_length_a     6.71732
_cell_length_b     6.71732
_cell_length_c     6.71732
_cell_angle_alpha  66.68043
_cell_angle_beta   66.68043
_cell_angle_gamma  66.68043
_cell_volume       245.11047
_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 0.62063 0.62063 0.62063 1.00000
  Sr2 Sr 0.37937 0.37937 0.37937 1.00000
  Tm1 Tm 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 0.28061 0.28061 0.89986 1.00000
  O2 O 0.86650 0.86650 0.40464 1.00000
  O3 O 0.40464 0.86650 0.86650 1.00000
  O4 O 0.89986 0.28061 0.28061 1.00000
  O5 O 0.86650 0.40464 0.86650 1.00000
  O6 O 0.28061 0.89986 0.28061 1.00000
  O7 O 0.71939 0.71939 0.10014 1.00000
  O8 O 0.13350 0.13350 0.59536 1.00000
  O9 O 0.59536 0.13350 0.13350 1.00000
  O10 O 0.10014 0.71939 0.71939 1.00000
  O11 O 0.13350 0.59536 0.13350 1.00000
  O12 O 0.71939 0.10014 0.71939 1.00000
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