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Ho2Tm2Ir3

Alexandria ALEX

Alex-ID: agm009077971 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Tm2Ir3
Alex-ID
agm009077971
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.04
ų
Cell a
8.2688
Å
Cell b
8.2688
Å
Cell c
8.2688
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm2Ir3
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.8557
eV/atom
Corrected total energy
-50.6732
eV
Raw total energy
-50.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

HoTm2Ir3 Tm5Ir3 Ho5Ir3

Computed at

2024-04-07 10:45:33

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: agm009077971).

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 agm009077971
data_agm009077971
_cell_length_a     8.26883
_cell_length_b     8.26883
_cell_length_c     8.26883
_cell_angle_alpha  33.57758
_cell_angle_beta   33.57758
_cell_angle_gamma  33.57758
_cell_volume       154.04348
_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
  Ho1 Ho 0.62310 0.62310 0.62310 1.00000
  Ho2 Ho 0.37690 0.37690 0.37690 1.00000
  Tm1 Tm 0.87401 0.87401 0.87401 1.00000
  Tm2 Tm 0.12599 0.12599 0.12599 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75065 0.75065 0.75065 1.00000
  Ir3 Ir 0.24935 0.24935 0.24935 1.00000
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