Navigation

HEAS Data Platform · Materials Science Database

La2Ho4Er5

Alexandria ALEX

Alex-ID: agm005646620 · Space group: C2/m (#12)

Basic Information

Formula
La2Ho4Er5
Alex-ID
agm005646620
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.43
ų
Cell a
12.0352
Å
Cell b
12.0352
Å
Cell c
8.7655
Å
α angle
82.65
°
β angle
82.65
°
γ angle
16.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho4Er5
La
2.00 · 18.2%
Ho
4.00 · 36.4%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.1513
eV/atom
Corrected total energy
-49.3193
eV
Raw total energy
-49.3193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

HoEr5 LaHo2 LaEr2

Computed at

2023-06-25 15:59:47.913840

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: agm005646620).

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 agm005646620
data_agm005646620
_cell_length_a     12.03516
_cell_length_b     12.03516
_cell_length_c     8.76551
_cell_angle_alpha  82.65103
_cell_angle_beta   82.65103
_cell_angle_gamma  16.35102
_cell_volume       354.43385
_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 0.90766 0.90766 0.75079 1.00000
  La2 La 0.09234 0.09234 0.24921 1.00000
  Ho1 Ho 0.67883 0.67883 0.52593 1.00000
  Ho2 Ho 0.04706 0.04706 0.63851 1.00000
  Ho3 Ho 0.32117 0.32117 0.47407 1.00000
  Ho4 Ho 0.95294 0.95294 0.36149 1.00000
  Er1 Er 0.14064 0.14064 0.87381 1.00000
  Er2 Er 0.85936 0.85936 0.12619 1.00000
  Er3 Er 0.23534 0.23534 0.17266 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.76466 0.76466 0.82734 1.00000
Get direct link