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La3Ho5F

Alexandria ALEX

Alex-ID: agm072201883 · Space group: Amm2 (#38)

Basic Information

Formula
La3Ho5F
Alex-ID
agm072201883
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
280.24
ų
Cell a
7.4568
Å
Cell b
7.4568
Å
Cell c
5.8009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho5F
La
3.00 · 33.3%
Ho
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-44.3862
eV
Raw total energy
-44.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3989
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1106_spg38

Decomposition

La7Ho LaHo2 LaF3

Computed at

2024-09-24 07:46:31.623762

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: agm072201883).

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 agm072201883
data_agm072201883
_cell_length_a     7.45682
_cell_length_b     7.45682
_cell_length_c     5.80093
_cell_angle_alpha  89.99972
_cell_angle_beta   89.99972
_cell_angle_gamma  60.32050
_cell_volume       280.23928
_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 0.72840 0.72840 0.31858 1.00000
  La2 La 0.23483 0.72142 0.31879 1.00000
  La3 La 0.72142 0.23483 0.31879 1.00000
  Ho1 Ho 0.23257 0.23257 0.31868 1.00000
  Ho2 Ho 0.55100 0.08020 0.81872 1.00000
  Ho3 Ho 0.06224 0.06224 0.81875 1.00000
  Ho4 Ho 0.55156 0.55156 0.81878 1.00000
  Ho5 Ho 0.08020 0.55100 0.81872 1.00000
  F1 F 0.72762 0.72762 0.82009 1.00000
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