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La5(HoEr)2

Alexandria ALEX

Alex-ID: agm009778684 · Space group: C2/m (#12)

Basic Information

Formula
La5(HoEr)2
Alex-ID
agm009778684
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.51
ų
Cell a
9.7101
Å
Cell b
9.7101
Å
Cell c
9.7409
Å
α angle
64.62
°
β angle
115.38
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(HoEr)2
La
5.00 · 55.6%
Ho
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-42.8753
eV
Raw total energy
-42.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1139_spg2

Decomposition

La7Er LaHo2 LaEr2

Computed at

2025-02-24 19:14:08

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: agm009778684).

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 agm009778684
data_agm009778684
_cell_length_a     9.71012
_cell_length_b     9.71012
_cell_length_c     9.74092
_cell_angle_alpha  64.62471
_cell_angle_beta   115.37529
_cell_angle_gamma  158.15285
_cell_volume       307.50797
_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 0.66617 0.33383 0.49411 1.00000
  La2 La 0.33383 0.66617 0.50589 1.00000
  La3 La 0.81482 0.18518 0.16938 1.00000
  La4 La 0.18518 0.81482 0.83062 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.51686 0.48314 0.83921 1.00000
  Ho2 Ho 0.48314 0.51686 0.16079 1.00000
  Er1 Er 0.85585 0.14415 0.83918 1.00000
  Er2 Er 0.14415 0.85585 0.16082 1.00000
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