Navigation

HEAS Data Platform · Materials Science Database

La6HoEr

Alexandria ALEX

Alex-ID: agm016697969 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6HoEr
Alex-ID
agm016697969
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.47
ų
Cell a
6.3678
Å
Cell b
6.3678
Å
Cell c
10.4087
Å
α angle
65.88
°
β angle
114.12
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HoEr
La
6.00 · 75.0%
Ho
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-38.5546
eV
Raw total energy
-38.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.5632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_263_spg12

Decomposition

La7Er LaHo2 LaEr2

Computed at

2025-07-01 23:38:37

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: agm016697969).

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 agm016697969
data_agm016697969
_cell_length_a     6.36782
_cell_length_b     6.36782
_cell_length_c     10.40872
_cell_angle_alpha  65.87694
_cell_angle_beta   114.12306
_cell_angle_gamma  131.76787
_cell_volume       281.47311
_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 0.50040 0.49960 0.25001 1.00000
  La2 La 0.49960 0.50040 0.74999 1.00000
  La3 La 0.25014 0.74986 0.37474 1.00000
  La4 La 0.75016 0.24984 0.12478 1.00000
  La5 La 0.74986 0.25014 0.62526 1.00000
  La6 La 0.24984 0.75016 0.87522 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link