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Tm4CuIr2Rh

Alexandria ALEX

Alex-ID: agm030998065 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm4CuIr2Rh
Alex-ID
agm030998065
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.67
ų
Cell a
8.3094
Å
Cell b
8.3094
Å
Cell c
8.3094
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CuIr2Rh
Tm
4.00 · 50.0%
Cu
1.00 · 12.5%
Ir
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8222
eV/atom
Corrected total energy
-53.6973
eV
Raw total energy
-53.6973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tm4CuIr2Rh

Computed at

2025-01-03 01:25:08

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: agm030998065).

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 agm030998065
data_agm030998065
_cell_length_a     8.30944
_cell_length_b     8.30944
_cell_length_c     8.30944
_cell_angle_alpha  33.50086
_cell_angle_beta   33.50086
_cell_angle_gamma  33.50086
_cell_volume       155.67441
_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 0.62432 0.62432 0.62432 1.00000
  Tm2 Tm 0.12544 0.12544 0.12544 1.00000
  Tm3 Tm 0.87456 0.87456 0.87456 1.00000
  Tm4 Tm 0.37568 0.37568 0.37568 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25074 0.25074 0.25074 1.00000
  Ir2 Ir 0.74926 0.74926 0.74926 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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