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LaHoIr

Alexandria ALEX

Alex-ID: agm005646850 · Space group: P2_1/c (#14)

Basic Information

Formula
LaHoIr
Alex-ID
agm005646850
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
367.84
ų
Cell a
7.1034
Å
Cell b
6.5588
Å
Cell c
7.8982
Å
α angle
91.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoIr
La
4.00 · 33.3%
Ho
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.6369
eV/atom
Corrected total energy
-81.1108
eV
Raw total energy
-81.1108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.1667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Ho5Ir3 Ho7Ir3 La7Ir3

Computed at

2023-06-17 18:28:05.858838

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: agm005646850).

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 agm005646850
data_agm005646850
_cell_length_a     7.10340
_cell_length_b     6.55882
_cell_length_c     7.89820
_cell_angle_alpha  91.55659
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.84084
_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 0.41798 0.23762 0.88568 1.00000
  La2 La 0.58202 0.76238 0.11432 1.00000
  La3 La 0.91798 0.26238 0.61432 1.00000
  La4 La 0.08202 0.73762 0.38568 1.00000
  Ho1 Ho 0.92297 0.23893 0.11379 1.00000
  Ho2 Ho 0.57703 0.73893 0.61379 1.00000
  Ho3 Ho 0.07703 0.76107 0.88621 1.00000
  Ho4 Ho 0.42297 0.26107 0.38621 1.00000
  Ir1 Ir 0.25473 0.50301 0.64412 1.00000
  Ir2 Ir 0.74527 0.49699 0.35588 1.00000
  Ir3 Ir 0.24527 0.00301 0.14412 1.00000
  Ir4 Ir 0.75473 0.99699 0.85588 1.00000
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