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Tm3Al3Zn2Ru

Alexandria ALEX

Alex-ID: agm034182255 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm3Al3Zn2Ru
Alex-ID
agm034182255
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
175.52
ų
Cell a
6.8397
Å
Cell b
6.8397
Å
Cell c
4.3322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Al3Zn2Ru
Tm
3.00 · 33.3%
Al
3.00 · 33.3%
Zn
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.4984
eV/atom
Corrected total energy
-40.9687
eV
Raw total energy
-40.9687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
11.9771
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D3_69_spg157

Decomposition

Tm2Al3Ru TmZn2

Computed at

2025-01-14 06:07:14

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: agm034182255).

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 agm034182255
data_agm034182255
_cell_length_a     6.83973
_cell_length_b     6.83973
_cell_length_c     4.33223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.51720
_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 0.58441 0.58441 0.50000 1.00000
  Tm2 Tm 0.41559 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.41559 0.50000 1.00000
  Al1 Al 0.00000 0.77029 0.00000 1.00000
  Al2 Al 0.77029 0.00000 0.00000 1.00000
  Al3 Al 0.22971 0.22971 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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