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La3Ho5Ir

Alexandria ALEX

Alex-ID: agm072176286 · Space group: P4/mmm (#123)

Basic Information

Formula
La3Ho5Ir
Alex-ID
agm072176286
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
296.74
ų
Cell a
7.4168
Å
Cell b
7.4168
Å
Cell c
5.3943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho5Ir
La
3.00 · 33.3%
Ho
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-48.2712
eV
Raw total energy
-48.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2055
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

La7Ho Ho3Ir LaHo2

Computed at

2024-09-24 12:42:36.197864

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: agm072176286).

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 agm072176286
data_agm072176286
_cell_length_a     7.41683
_cell_length_b     7.41683
_cell_length_c     5.39430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.73679
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.25984 0.74016 0.00000 1.00000
  Ho3 Ho 0.74016 0.25984 0.00000 1.00000
  Ho4 Ho 0.74016 0.74016 0.00000 1.00000
  Ho5 Ho 0.25984 0.25984 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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