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Tm(Ga3Ru2)2

Alexandria ALEX

Alex-ID: agm003661497 · Space group: I-42m (#121)

Basic Information

Formula
Tm(Ga3Ru2)2
Alex-ID
agm003661497
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
199.99
ų
Cell a
6.5971
Å
Cell b
6.5971
Å
Cell c
6.5971
Å
α angle
88.35
°
β angle
120.96
°
γ angle
120.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Ga3Ru2)2
Tm
1.00 · 9.1%
Ga
6.00 · 54.5%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
-0.1997
eV/atom
Corrected total energy
-61.9471
eV
Raw total energy
-61.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Tm2Ga4Ru3 Ga2Ru Ru

Computed at

2022-04-08 11:07:08.471591

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: agm003661497).

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 agm003661497
data_agm003661497
_cell_length_a     6.59713
_cell_length_b     6.59713
_cell_length_c     6.59713
_cell_angle_alpha  88.34510
_cell_angle_beta   120.96001
_cell_angle_gamma  120.96001
_cell_volume       199.98887
_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
  Ga1 Ga 0.00000 0.89133 0.52551 1.00000
  Ga2 Ga 0.00000 0.52551 0.89133 1.00000
  Ga3 Ga 0.63419 0.10867 0.10867 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.36581 0.47449 0.47449 1.00000
  Ga6 Ga 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 1.00000 0.25057 0.58896 1.00000
  Ru2 Ru 0.66161 0.41104 0.41104 1.00000
  Ru3 Ru 1.00000 0.58896 0.25057 1.00000
  Ru4 Ru 0.33839 0.74943 0.74943 1.00000
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