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Tm4IrRu

Alexandria ALEX

Alex-ID: agm005802622 · Space group: C2/c (#15)

Basic Information

Formula
Tm4IrRu
Alex-ID
agm005802622
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.40
ų
Cell a
6.2434
Å
Cell b
7.3959
Å
Cell c
7.7432
Å
α angle
114.18
°
β angle
108.83
°
γ angle
99.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4IrRu
Tm
8.00 · 66.7%
Ir
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.6133
eV/atom
Corrected total energy
-79.4058
eV
Raw total energy
-79.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
7.7858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Tm4Ru3 Tm5Ru2 Tm5Ir3

Computed at

2023-07-31 05:16:53.267754

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: agm005802622).

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 agm005802622
data_agm005802622
_cell_length_a     6.24345
_cell_length_b     7.39592
_cell_length_c     7.74324
_cell_angle_alpha  114.18305
_cell_angle_beta   108.82615
_cell_angle_gamma  99.69891
_cell_volume       289.40227
_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 0.00771 0.24258 0.87650 1.00000
  Tm2 Tm 0.78946 0.69376 0.64643 1.00000
  Tm3 Tm 0.36879 0.63392 0.87650 1.00000
  Tm4 Tm 0.35697 0.95267 0.64643 1.00000
  Tm5 Tm 0.64303 0.04733 0.35357 1.00000
  Tm6 Tm 0.63121 0.36608 0.12350 1.00000
  Tm7 Tm 0.21054 0.30624 0.35357 1.00000
  Tm8 Tm 0.99229 0.75742 0.12350 1.00000
  Ir1 Ir 0.38521 0.63521 0.27041 1.00000
  Ir2 Ir 0.61479 0.36479 0.72959 1.00000
  Ru1 Ru 0.24948 0.99948 0.99896 1.00000
  Ru2 Ru 0.75052 0.00052 0.00104 1.00000
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