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Tm4Cu2IrRu

Alexandria ALEX

Alex-ID: agm045494789 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm4Cu2IrRu
Alex-ID
agm045494789
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.63
ų
Cell a
4.7647
Å
Cell b
4.7647
Å
Cell c
6.9435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Cu2IrRu
Tm
4.00 · 50.0%
Cu
2.00 · 25.0%
Ir
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.5099
eV/atom
Corrected total energy
-48.4223
eV
Raw total energy
-48.4223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

Tm2CuRu Tm5Ir3 Tm4CuIrRu2 TmCu2

Computed at

2025-07-01 18:36:31

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: agm045494789).

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 agm045494789
data_agm045494789
_cell_length_a     4.76471
_cell_length_b     4.76471
_cell_length_c     6.94349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.63427
_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 0.50000 0.00000 0.24085 1.00000
  Tm2 Tm 0.50000 0.00000 0.75915 1.00000
  Tm3 Tm 0.00000 0.50000 0.75915 1.00000
  Tm4 Tm 0.00000 0.50000 0.24085 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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