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La3HoIr2

Alexandria ALEX

Alex-ID: agm005688728 · Space group: Immm (#71)

Basic Information

Formula
La3HoIr2
Alex-ID
agm005688728
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.82
ų
Cell a
4.8831
Å
Cell b
4.6230
Å
Cell c
8.0353
Å
α angle
106.65
°
β angle
107.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HoIr2
La
3.00 · 50.0%
Ho
1.00 · 16.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-40.3906
eV
Raw total energy
-40.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
3.9021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

Ho5Ir3 La7Ir3 La2Ir

Computed at

2023-08-19 03:30:41.285983

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: agm005688728).

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 agm005688728
data_agm005688728
_cell_length_a     4.88310
_cell_length_b     4.62298
_cell_length_c     8.03527
_cell_angle_alpha  106.65209
_cell_angle_beta   107.68580
_cell_angle_gamma  89.99989
_cell_volume       164.81640
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.80949 0.30885 0.61897 1.00000
  La3 La 0.19051 0.69115 0.38103 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.37260 0.87321 0.74511 1.00000
  Ir2 Ir 0.62740 0.12679 0.25489 1.00000
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