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LaHo5N6

Alexandria ALEX

Alex-ID: agm006129592 · Space group: C2/m (#12)

Basic Information

Formula
LaHo5N6
Alex-ID
agm006129592
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.54
ų
Cell a
6.0636
Å
Cell b
6.0720
Å
Cell c
6.0722
Å
α angle
60.00
°
β angle
80.40
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo5N6
N
6.00 · 50.0%
Ho
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.8249
eV/atom
Corrected total energy
-97.4342
eV
Raw total energy
-97.4342
eV

Electronic Structure

Indirect band gap
0.1466
eV
Direct band gap
0.3297
eV
DOS at Fermi level
0.2518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

HoN LaN

Computed at

2023-09-02 18:21:36.657500

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: agm006129592).

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 agm006129592
data_agm006129592
_cell_length_a     6.06359
_cell_length_b     6.07200
_cell_length_c     6.07222
_cell_angle_alpha  60.00116
_cell_angle_beta   80.40392
_cell_angle_gamma  70.52388
_cell_volume       182.53898
_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
  N1 N 0.74476 0.08513 0.34434 1.00000
  N2 N 0.25524 0.57053 0.34434 1.00000
  N3 N 0.25476 0.25971 0.00000 1.00000
  N4 N 0.74524 0.74029 1.00000 1.00000
  N5 N 0.74476 0.42947 0.65566 1.00000
  N6 N 0.25524 0.91487 0.65566 1.00000
  Ho1 Ho 0.50000 0.16874 0.66252 1.00000
  Ho2 Ho 1.00000 0.33368 0.33265 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.66632 0.66735 1.00000
  Ho5 Ho 0.50000 0.83126 0.33748 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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