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Tm6RuO12

Alexandria ALEX

Alex-ID: agm006089588 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tm6RuO12
Alex-ID
agm006089588
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
248.93
ų
Cell a
6.3728
Å
Cell b
6.3728
Å
Cell c
6.3728
Å
α angle
98.67
°
β angle
98.67
°
γ angle
98.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6RuO12
Tm
6.00 · 31.6%
Ru
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5127
eV/atom
Corrected total energy
-162.3442
eV
Raw total energy
-153.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5653
Total magnetisation
1.9936
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Tm6RuO12

Computed at

2023-08-26 04:29:43.935131

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: agm006089588).

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 agm006089588
data_agm006089588
_cell_length_a     6.37282
_cell_length_b     6.37282
_cell_length_c     6.37282
_cell_angle_alpha  98.66517
_cell_angle_beta   98.66518
_cell_angle_gamma  98.66518
_cell_volume       248.93180
_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 0.68464 0.85654 0.38866 1.00000
  Tm2 Tm 0.61134 0.31536 0.14346 1.00000
  Tm3 Tm 0.14346 0.61134 0.31536 1.00000
  Tm4 Tm 0.31536 0.14346 0.61134 1.00000
  Tm5 Tm 0.38866 0.68464 0.85654 1.00000
  Tm6 Tm 0.85654 0.38866 0.68464 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82244 0.56826 0.41011 1.00000
  O2 O 0.41011 0.82244 0.56826 1.00000
  O3 O 0.56826 0.41011 0.82244 1.00000
  O4 O 0.17756 0.43174 0.58989 1.00000
  O5 O 0.58989 0.17756 0.43174 1.00000
  O6 O 0.43174 0.58989 0.17756 1.00000
  O7 O 0.07579 0.96290 0.30099 1.00000
  O8 O 0.03710 0.69901 0.92421 1.00000
  O9 O 0.69901 0.92421 0.03710 1.00000
  O10 O 0.92421 0.03710 0.69901 1.00000
  O11 O 0.96290 0.30099 0.07579 1.00000
  O12 O 0.30099 0.07579 0.96290 1.00000
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