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Tm6Ir2RuRh3

Alexandria ALEX

Alex-ID: agm027339663 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6Ir2RuRh3
Alex-ID
agm027339663
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.17
ų
Cell a
7.5768
Å
Cell b
7.5768
Å
Cell c
6.6742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ir2RuRh3
Tm
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
1.00 · 8.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.8850
eV/atom
Corrected total energy
-86.5015
eV
Raw total energy
-86.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Tm4IrRuRh2 Tm2IrRh

Computed at

2024-10-02 02:47:35.307633

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: agm027339663).

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 agm027339663
data_agm027339663
_cell_length_a     7.57677
_cell_length_b     7.57677
_cell_length_c     6.67419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07704
_cell_volume       230.17249
_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 0.66596 0.33404 0.75135 1.00000
  Tm2 Tm 0.33404 0.66596 0.75135 1.00000
  Tm3 Tm 0.33404 0.66596 0.24865 1.00000
  Tm4 Tm 0.00000 0.00000 0.75148 1.00000
  Tm5 Tm 0.00000 0.00000 0.24852 1.00000
  Tm6 Tm 0.66596 0.33404 0.24865 1.00000
  Ir1 Ir 0.16619 0.83381 0.00000 1.00000
  Ir2 Ir 0.83381 0.16619 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.16726 0.83274 0.50000 1.00000
  Rh3 Rh 0.83274 0.16726 0.50000 1.00000
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