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HEAS Data Platform · Materials Science Database

Tm8Ir3Rh5

Alexandria ALEX

Alex-ID: agm061249067 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Tm8Ir3Rh5
Alex-ID
agm061249067
Elements
3
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
308.70
ų
Cell a
6.7584
Å
Cell b
6.7584
Å
Cell c
6.7584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Ir3Rh5
Tm
8.00 · 50.0%
Ir
3.00 · 18.8%
Rh
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.9552
eV/atom
Corrected total energy
-114.3961
eV
Raw total energy
-114.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5998
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B5C8_32_spg221

Decomposition

Tm2IrRh Tm3IrRh2

Computed at

2025-01-01 04:18:07

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: agm061249067).

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 agm061249067
data_agm061249067
_cell_length_a     6.75842
_cell_length_b     6.75842
_cell_length_c     6.75842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.69904
_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 0.75070 0.75070 0.24930 1.00000
  Tm2 Tm 0.75070 0.24930 0.75070 1.00000
  Tm3 Tm 0.75070 0.75070 0.75070 1.00000
  Tm4 Tm 0.24930 0.75070 0.75070 1.00000
  Tm5 Tm 0.75070 0.24930 0.24930 1.00000
  Tm6 Tm 0.24930 0.24930 0.24930 1.00000
  Tm7 Tm 0.24930 0.75070 0.24930 1.00000
  Tm8 Tm 0.24930 0.24930 0.75070 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.50000 0.50000 0.00000 1.00000
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