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LaHoCoI

Alexandria ALEX

Alex-ID: agm005201545 · Space group: R3m (#160)

Basic Information

Formula
LaHoCoI
Alex-ID
agm005201545
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
112.47
ų
Cell a
4.0046
Å
Cell b
4.0033
Å
Cell c
8.4221
Å
α angle
90.01
°
β angle
103.73
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoCoI
La
1.00 · 25.0%
Ho
1.00 · 25.0%
Co
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.6147
eV/atom
Corrected total energy
-20.6387
eV
Raw total energy
-20.6387
eV

Electronic Structure

Indirect band gap
0.1135
eV
Direct band gap
0.1844
eV
DOS at Fermi level
0.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

Ho5Co2 HoCo La3CoI3

Computed at

2022-07-10 10:59:09.636395

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: agm005201545).

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 agm005201545
data_agm005201545
_cell_length_a     4.00461
_cell_length_b     4.00333
_cell_length_c     8.42214
_cell_angle_alpha  90.01165
_cell_angle_beta   103.72974
_cell_angle_gamma  119.98709
_cell_volume       112.46753
_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 0.51899 0.15750 0.69249 1.00000
  Ho1 Ho 0.09240 0.94404 0.05121 1.00000
  Co1 Co 0.30692 0.55117 0.87323 1.00000
  I1 I 0.95958 0.37809 0.35273 1.00000
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