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La3Ho3Sb2Ir

Alexandria ALEX

Alex-ID: agm033390701 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Ho3Sb2Ir
Alex-ID
agm033390701
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
265.44
ų
Cell a
8.4362
Å
Cell b
8.4362
Å
Cell c
4.3067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho3Sb2Ir
La
3.00 · 33.3%
Ho
3.00 · 33.3%
Sb
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.8341
eV/atom
Corrected total energy
-53.1310
eV
Raw total energy
-53.1310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8576
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB2C3D3_47_spg189

Decomposition

La5Sb3 Ho3Ir La4Sb3

Computed at

2024-12-06 04:04:31

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: agm033390701).

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 agm033390701
data_agm033390701
_cell_length_a     8.43615
_cell_length_b     8.43615
_cell_length_c     4.30672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       265.43953
_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 0.40013 0.40013 0.00000 1.00000
  La2 La 0.59987 0.00000 0.00000 1.00000
  La3 La 0.00000 0.59987 0.00000 1.00000
  Ho1 Ho 0.00000 0.23065 0.50000 1.00000
  Ho2 Ho 0.23065 0.00000 0.50000 1.00000
  Ho3 Ho 0.76935 0.76935 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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