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Tm4IrPdRh2

Alexandria ALEX

Alex-ID: agm040489755 · Space group: R-3m (#166)

Basic Information

Formula
Tm4IrPdRh2
Alex-ID
agm040489755
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.22
ų
Cell a
8.3095
Å
Cell b
8.3095
Å
Cell c
8.3095
Å
α angle
33.68
°
β angle
33.68
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4IrPdRh2
Tm
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.9561
eV/atom
Corrected total energy
-54.2915
eV
Raw total energy
-54.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tm6IrRh5 Tm8Ir3Pd4Rh TmRh

Computed at

2025-02-06 10:40:28

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: agm040489755).

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 agm040489755
data_agm040489755
_cell_length_a     8.30947
_cell_length_b     8.30947
_cell_length_c     8.30947
_cell_angle_alpha  33.68290
_cell_angle_beta   33.68290
_cell_angle_gamma  33.68290
_cell_volume       157.21935
_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 0.62680 0.62680 0.62680 1.00000
  Tm2 Tm 0.12331 0.12331 0.12331 1.00000
  Tm3 Tm 0.87669 0.87669 0.87669 1.00000
  Tm4 Tm 0.37320 0.37320 0.37320 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.24904 0.24904 0.24904 1.00000
  Rh2 Rh 0.75096 0.75096 0.75096 1.00000
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