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Tm6CuIr3Ru2

Alexandria ALEX

Alex-ID: agm033297777 · Space group: Immm (#71)

Basic Information

Formula
Tm6CuIr3Ru2
Alex-ID
agm033297777
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.97
ų
Cell a
8.2732
Å
Cell b
8.2732
Å
Cell c
8.2732
Å
α angle
146.41
°
β angle
131.92
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CuIr3Ru2
Tm
6.00 · 50.0%
Cu
1.00 · 8.3%
Ir
3.00 · 25.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-84.5817
eV
Raw total energy
-84.5817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
4.9187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tm3Ir2Ru Tm4CuIrRu2 Tm4CuIr3

Computed at

2024-12-21 07:55:59

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: agm033297777).

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 agm033297777
data_agm033297777
_cell_length_a     8.27324
_cell_length_b     8.27324
_cell_length_c     8.27324
_cell_angle_alpha  146.41351
_cell_angle_beta   131.91889
_cell_angle_gamma  59.92524
_cell_volume       230.97263
_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 0.57998 0.83152 0.74846 1.00000
  Tm2 Tm 0.91693 0.16848 0.74846 1.00000
  Tm3 Tm 0.42002 0.16848 0.25154 1.00000
  Tm4 Tm 0.25398 0.50000 0.75398 1.00000
  Tm5 Tm 0.74602 0.50000 0.24602 1.00000
  Tm6 Tm 0.08307 0.83152 0.25154 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.83394 0.33394 0.50000 1.00000
  Ir3 Ir 0.16606 0.66606 0.50000 1.00000
  Ru1 Ru 0.33453 0.33453 0.00000 1.00000
  Ru2 Ru 0.66547 0.66547 0.00000 1.00000
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