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LaHo5Er

Alexandria ALEX

Alex-ID: agm005757465 · Space group: Imma (#74)

Basic Information

Formula
LaHo5Er
Alex-ID
agm005757465
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
464.58
ų
Cell a
7.0972
Å
Cell b
8.8367
Å
Cell c
8.8367
Å
α angle
80.75
°
β angle
66.29
°
γ angle
66.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo5Er
La
2.00 · 14.3%
Ho
10.00 · 71.4%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
0.1743
eV/atom
Corrected total energy
-62.3254
eV
Raw total energy
-62.3254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
21.8425
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_468_spg74

Decomposition

Ho7Er2 HoEr5 LaHo2

Computed at

2023-07-14 08:06:34.587258

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: agm005757465).

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 agm005757465
data_agm005757465
_cell_length_a     7.09720
_cell_length_b     8.83669
_cell_length_c     8.83669
_cell_angle_alpha  80.75093
_cell_angle_beta   66.28877
_cell_angle_gamma  66.28877
_cell_volume       464.58193
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.46088 0.28914 0.28882 1.00000
  Ho2 Ho 0.75015 0.49998 0.99999 1.00000
  Ho3 Ho 0.96088 0.28882 0.28914 1.00000
  Ho4 Ho 0.75000 0.71210 0.28790 1.00000
  Ho5 Ho 0.74985 0.00001 0.50002 1.00000
  Ho6 Ho 0.25015 0.99999 0.49998 1.00000
  Ho7 Ho 0.25000 0.28790 0.71210 1.00000
  Ho8 Ho 0.03912 0.71118 0.71086 1.00000
  Ho9 Ho 0.24985 0.50002 0.00001 1.00000
  Ho10 Ho 0.53912 0.71086 0.71118 1.00000
  Er1 Er 0.75000 0.28739 0.71261 1.00000
  Er2 Er 0.25000 0.71261 0.28739 1.00000
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