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La3Ho7Er2

Alexandria ALEX

Alex-ID: agm005607953 · Space group: P2/m (#10)

Basic Information

Formula
La3Ho7Er2
Alex-ID
agm005607953
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
416.28
ų
Cell a
3.6432
Å
Cell b
5.6132
Å
Cell c
20.4385
Å
α angle
90.00
°
β angle
95.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho7Er2
La
3.00 · 25.0%
Ho
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
0.2327
eV/atom
Corrected total energy
-53.1653
eV
Raw total energy
-53.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
20.2614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

Ho7Er2 HoEr5 LaHo2

Computed at

2023-06-13 09:44:14.519038

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: agm005607953).

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 agm005607953
data_agm005607953
_cell_length_a     3.64318
_cell_length_b     5.61325
_cell_length_c     20.43846
_cell_angle_alpha  90.00000
_cell_angle_beta   95.14529
_cell_angle_gamma  90.00000
_cell_volume       416.28330
_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
  La2 La 0.82647 0.00000 0.65672 1.00000
  La3 La 0.17353 0.00000 0.34328 1.00000
  Ho1 Ho 0.28424 0.50000 0.56857 1.00000
  Ho2 Ho 0.71576 0.50000 0.43143 1.00000
  Ho3 Ho 0.41346 0.00000 0.83018 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.58654 0.00000 0.16982 1.00000
  Ho6 Ho 0.06976 0.50000 0.13667 1.00000
  Ho7 Ho 0.93024 0.50000 0.86333 1.00000
  Er1 Er 0.36069 0.50000 0.72615 1.00000
  Er2 Er 0.63931 0.50000 0.27385 1.00000
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