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La5Ho3

Alexandria ALEX

Alex-ID: agm009654804 · Space group: Pmmn (#59)

Basic Information

Formula
La5Ho3
Alex-ID
agm009654804
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
559.88
ų
Cell a
5.8830
Å
Cell b
6.4228
Å
Cell c
14.8173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ho3
La
10.00 · 62.5%
Ho
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0360
eV/atom
Corrected total energy
-76.1693
eV
Raw total energy
-76.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
29.2339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_395_spg55

Decomposition

La7Ho LaHo2

Computed at

2024-05-10 02:31:43.231138

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: agm009654804).

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 agm009654804
data_agm009654804
_cell_length_a     5.88301
_cell_length_b     6.42281
_cell_length_c     14.81733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.87944
_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 0.66689 0.25183 1.00000
  La2 La 0.00000 0.33311 0.75183 1.00000
  La3 La 0.50000 0.66689 0.74817 1.00000
  La4 La 0.00000 0.33311 0.24817 1.00000
  La5 La 0.00000 0.33850 0.50000 1.00000
  La6 La 0.50000 0.66150 0.00000 1.00000
  La7 La 0.00000 0.83398 0.87461 1.00000
  La8 La 0.50000 0.16602 0.37461 1.00000
  La9 La 0.00000 0.83398 0.12539 1.00000
  La10 La 0.50000 0.16602 0.62539 1.00000
  Ho1 Ho 0.00000 0.83443 0.37793 1.00000
  Ho2 Ho 0.50000 0.16557 0.87793 1.00000
  Ho3 Ho 0.00000 0.83443 0.62207 1.00000
  Ho4 Ho 0.50000 0.16557 0.12207 1.00000
  Ho5 Ho 0.50000 0.67350 0.50000 1.00000
  Ho6 Ho 0.00000 0.32650 0.00000 1.00000
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