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La(HoEr)2

Alexandria ALEX

Alex-ID: agm014675413 · Space group: Immm (#71)

Basic Information

Formula
La(HoEr)2
Alex-ID
agm014675413
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.22
ų
Cell a
9.4638
Å
Cell b
9.4638
Å
Cell c
4.9874
Å
α angle
74.73
°
β angle
105.27
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(HoEr)2
La
1.00 · 20.0%
Ho
2.00 · 40.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-23.0845
eV
Raw total energy
-23.0845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

HoEr5 LaHo2 LaEr2

Computed at

2025-04-16 15:27:38

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: agm014675413).

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 agm014675413
data_agm014675413
_cell_length_a     9.46380
_cell_length_b     9.46380
_cell_length_c     4.98741
_cell_angle_alpha  74.72644
_cell_angle_beta   105.27356
_cell_angle_gamma  158.14056
_cell_volume       160.21895
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.10441 0.89559 0.60444 1.00000
  Ho2 Ho 0.89559 0.10441 0.39556 1.00000
  Er1 Er 0.70072 0.29928 0.20072 1.00000
  Er2 Er 0.29928 0.70072 0.79928 1.00000
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