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Tm6Al3InCo4Ru

Alexandria ALEX

Alex-ID: agm010572028 · Space group: P-6m2 (#187)

Basic Information

Formula
Tm6Al3InCo4Ru
Alex-ID
agm010572028
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
296.68
ų
Cell a
9.2295
Å
Cell b
9.2295
Å
Cell c
4.0216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Al3InCo4Ru
Tm
6.00 · 40.0%
Al
3.00 · 20.0%
In
1.00 · 6.7%
Co
4.00 · 26.7%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.4593
eV/atom
Corrected total energy
-85.4952
eV
Raw total energy
-85.4952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.9637
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Tm3In2Ru Tm2Al3Ru Tm2AlCo2 Tm2InRu AlCo

Computed at

2025-01-17 15:41:21

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: agm010572028).

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 agm010572028
data_agm010572028
_cell_length_a     9.22949
_cell_length_b     9.22949
_cell_length_c     4.02164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.68035
_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 0.67825 0.83913 0.00000 1.00000
  Tm2 Tm 0.16087 0.83913 0.00000 1.00000
  Tm3 Tm 0.16087 0.32175 0.00000 1.00000
  Tm4 Tm 0.41308 0.20654 0.50000 1.00000
  Tm5 Tm 0.79346 0.20654 0.50000 1.00000
  Tm6 Tm 0.79346 0.58692 0.50000 1.00000
  Al1 Al 0.13342 0.56671 0.50000 1.00000
  Al2 Al 0.43329 0.56671 0.50000 1.00000
  Al3 Al 0.43329 0.86658 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.96845 0.48423 0.00000 1.00000
  Co3 Co 0.51577 0.48423 0.00000 1.00000
  Co4 Co 0.51577 0.03155 0.00000 1.00000
  Ru1 Ru 0.66667 0.33333 0.00000 1.00000
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