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Tm4Ir3Ru

Alexandria ALEX

Alex-ID: agm044452424 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Ir3Ru
Alex-ID
agm044452424
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.20
ų
Cell a
8.2472
Å
Cell b
8.2472
Å
Cell c
8.2472
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ir3Ru
Tm
4.00 · 50.0%
Ir
3.00 · 37.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.8214
eV/atom
Corrected total energy
-60.3163
eV
Raw total energy
-60.3163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

Tm3Ir2Ru Tm5Ir4Ru

Computed at

2025-03-09 05:53:09

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: agm044452424).

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 agm044452424
data_agm044452424
_cell_length_a     8.24718
_cell_length_b     8.24718
_cell_length_c     8.24718
_cell_angle_alpha  33.62140
_cell_angle_beta   33.62140
_cell_angle_gamma  33.62140
_cell_volume       153.19977
_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 0.62463 0.62463 0.62463 1.00000
  Tm2 Tm 0.12538 0.12538 0.12538 1.00000
  Tm3 Tm 0.87462 0.87462 0.87462 1.00000
  Tm4 Tm 0.37537 0.37537 0.37537 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.24971 0.24971 0.24971 1.00000
  Ir3 Ir 0.75029 0.75029 0.75029 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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