Navigation

HEAS Data Platform · Materials Science Database

La3Ho5

Alexandria ALEX

Alex-ID: agm012716014 · Space group: Pbam (#55)

Basic Information

Formula
La3Ho5
Alex-ID
agm012716014
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
527.36
ų
Cell a
3.6227
Å
Cell b
11.6061
Å
Cell c
12.5426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho5
La
6.00 · 37.5%
Ho
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-75.2961
eV
Raw total energy
-75.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
21.6196
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_361_spg55

Decomposition

La7Ho LaHo2

Computed at

2025-01-22 17:53:28

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: agm012716014).

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 agm012716014
data_agm012716014
_cell_length_a     3.62266
_cell_length_b     11.60612
_cell_length_c     12.54264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.35551
_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 0.00000 0.99960 0.74746 1.00000
  La2 La 0.00000 0.00040 0.25254 1.00000
  La3 La 0.00000 0.50040 0.24746 1.00000
  La4 La 0.00000 0.49960 0.75254 1.00000
  La5 La 0.50000 0.50000 0.50000 1.00000
  La6 La 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.24944 0.66684 1.00000
  Ho2 Ho 0.50000 0.75056 0.33316 1.00000
  Ho3 Ho 0.50000 0.25056 0.16684 1.00000
  Ho4 Ho 0.50000 0.74944 0.83316 1.00000
  Ho5 Ho 0.00000 0.25170 0.91672 1.00000
  Ho6 Ho 0.00000 0.74830 0.08328 1.00000
  Ho7 Ho 0.00000 0.24830 0.41672 1.00000
  Ho8 Ho 0.00000 0.75170 0.58328 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
Get direct link