Navigation

HEAS Data Platform · Materials Science Database

La3Ho4Er5

Alexandria ALEX

Alex-ID: agm003383201 · Space group: C2/m (#12)

Basic Information

Formula
La3Ho4Er5
Alex-ID
agm003383201
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.87
ų
Cell a
5.6820
Å
Cell b
9.9339
Å
Cell c
9.3096
Å
α angle
115.14
°
β angle
72.23
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho4Er5
La
3.00 · 25.0%
Ho
4.00 · 33.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2894
eV/atom
Formation energy
0.2815
eV/atom
Corrected total energy
-52.5321
eV
Raw total energy
-52.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.1733
Total magnetisation
0.2076
μB

Additional Information

Prototype ID

A3B4C5_43_spg12

Decomposition

HoEr5 LaHo2 LaEr2

Computed at

2022-02-12 08:13:53.679498

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: agm003383201).

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 agm003383201
data_agm003383201
_cell_length_a     5.68199
_cell_length_b     9.93395
_cell_length_c     9.30965
_cell_angle_alpha  115.14167
_cell_angle_beta   72.23179
_cell_angle_gamma  73.38204
_cell_volume       396.87492
_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 0.44641 0.73531 0.37187 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.55359 0.26469 0.62813 1.00000
  Ho1 Ho 0.07041 0.15065 0.70854 1.00000
  Ho2 Ho 0.15104 0.80134 0.89659 1.00000
  Ho3 Ho 0.84896 0.19866 0.10341 1.00000
  Ho4 Ho 0.92959 0.84935 0.29146 1.00000
  Er1 Er 0.64148 0.94830 0.76873 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.26683 0.39905 0.06728 1.00000
  Er4 Er 0.73317 0.60095 0.93272 1.00000
  Er5 Er 0.35852 0.05170 0.23127 1.00000
Get direct link