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La8HoEr2

Alexandria ALEX

Alex-ID: agm005877007 · Space group: C2/m (#12)

Basic Information

Formula
La8HoEr2
Alex-ID
agm005877007
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.08
ų
Cell a
5.2143
Å
Cell b
8.2255
Å
Cell c
9.6896
Å
α angle
104.72
°
β angle
105.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8HoEr2
La
8.00 · 72.7%
Ho
1.00 · 9.1%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-52.8745
eV
Raw total energy
-52.8745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

La7Er LaHo2 LaEr2

Computed at

2023-10-20 16:39:49

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: agm005877007).

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 agm005877007
data_agm005877007
_cell_length_a     5.21431
_cell_length_b     8.22552
_cell_length_c     9.68962
_cell_angle_alpha  104.71955
_cell_angle_beta   105.60874
_cell_angle_gamma  89.99998
_cell_volume       386.08495
_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 0.59202 0.45350 0.18405 1.00000
  La2 La 0.31826 0.08752 0.63653 1.00000
  La3 La 0.13727 0.18565 0.27453 1.00000
  La4 La 0.04723 0.72760 0.09447 1.00000
  La5 La 0.86273 0.81435 0.72547 1.00000
  La6 La 0.68174 0.91248 0.36347 1.00000
  La7 La 0.40798 0.54650 0.81595 1.00000
  La8 La 0.95277 0.27239 0.90553 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.22657 0.63406 0.45314 1.00000
  Er2 Er 0.77343 0.36594 0.54686 1.00000
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