Navigation

HEAS Data Platform · Materials Science Database

TmGe6Ru5

Alexandria ALEX

Alex-ID: agm003674975 · Space group: C2/m (#12)

Basic Information

Formula
TmGe6Ru5
Alex-ID
agm003674975
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.42
ų
Cell a
6.8223
Å
Cell b
5.3445
Å
Cell c
6.4523
Å
α angle
65.53
°
β angle
79.76
°
γ angle
64.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGe6Ru5
Tm
1.00 · 8.3%
Ge
6.00 · 50.0%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2363
eV/atom
Formation energy
-0.2230
eV/atom
Corrected total energy
-81.2304
eV
Raw total energy
-81.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Ge3Ru2 Tm(GeRu)2 Ru

Computed at

2022-04-09 21:30:09.416435

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: agm003674975).

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 agm003674975
data_agm003674975
_cell_length_a     6.82229
_cell_length_b     5.34450
_cell_length_c     6.45233
_cell_angle_alpha  65.53405
_cell_angle_beta   79.76301
_cell_angle_gamma  64.58842
_cell_volume       193.42003
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.70115 0.09679 0.38060 1.00000
  Ge2 Ge 0.29885 0.52261 0.38060 1.00000
  Ge3 Ge 0.21394 0.34731 0.00000 1.00000
  Ge4 Ge 0.78606 0.65269 1.00000 1.00000
  Ge5 Ge 0.70115 0.47739 0.61940 1.00000
  Ge6 Ge 0.29885 0.90321 0.61940 1.00000
  Ru1 Ru 0.50000 0.12145 0.75710 1.00000
  Ru2 Ru 0.00000 0.31612 0.36777 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 1.00000 0.68388 0.63223 1.00000
  Ru5 Ru 0.50000 0.87855 0.24290 1.00000
Get direct link