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Tm5(TcO6)2

Alexandria ALEX

Alex-ID: agm005671876 · Space group: C2/m (#12)

Basic Information

Formula
Tm5(TcO6)2
Alex-ID
agm005671876
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.04
ų
Cell a
5.6171
Å
Cell b
6.7373
Å
Cell c
7.4259
Å
α angle
106.24
°
β angle
90.00
°
γ angle
114.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(TcO6)2
Tm
5.00 · 26.3%
Tc
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3782
eV/atom
Corrected total energy
-166.7745
eV
Raw total energy
-158.3470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1216
eV
DOS at Fermi level
3.9638
Total magnetisation
0.8952
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Tm5(TcO6)2

Computed at

2023-06-26 02:28:01.726156

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: agm005671876).

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 agm005671876
data_agm005671876
_cell_length_a     5.61712
_cell_length_b     6.73727
_cell_length_c     7.42588
_cell_angle_alpha  106.24487
_cell_angle_beta   90.00000
_cell_angle_gamma  114.63707
_cell_volume       243.04427
_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
  Tm1 Tm 0.30345 0.60690 0.64139 1.00000
  Tm2 Tm 0.31581 0.63163 0.17770 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.68419 0.36837 0.82230 1.00000
  Tm5 Tm 0.69655 0.39310 0.35861 1.00000
  Tc1 Tc 0.78551 0.00000 0.00000 1.00000
  Tc2 Tc 0.21449 1.00000 1.00000 1.00000
  O1 O 0.99823 0.99645 0.20691 1.00000
  O2 O 0.08606 0.66649 0.91399 1.00000
  O3 O 0.58043 0.66649 0.91399 1.00000
  O4 O 0.09844 0.69284 0.42716 1.00000
  O5 O 0.59439 0.69284 0.42716 1.00000
  O6 O 0.49873 0.99747 0.81805 1.00000
  O7 O 0.50127 0.00253 0.18195 1.00000
  O8 O 0.90156 0.30716 0.57284 1.00000
  O9 O 0.40561 0.30716 0.57284 1.00000
  O10 O 0.91394 0.33351 0.08601 1.00000
  O11 O 0.41957 0.33351 0.08601 1.00000
  O12 O 0.00177 0.00355 0.79309 1.00000
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