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Li4Ho4HF8

Alexandria ALEX

Alex-ID: agm073029136 · Space group: I-4m2 (#119)

Basic Information

Formula
Li4Ho4HF8
Alex-ID
agm073029136
Elements
4
Sites
17
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
293.23
ų
Cell a
7.5971
Å
Cell b
7.5971
Å
Cell c
7.5971
Å
α angle
123.26
°
β angle
123.26
°
γ angle
84.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ho4HF8
Li
4.00 · 23.5%
Ho
4.00 · 23.5%
H
1.00 · 5.9%
F
8.00 · 47.1%

Energy & Stability

Energy above hull
0.4951
eV/atom
Formation energy
-2.4950
eV/atom
Corrected total energy
-82.9878
eV
Raw total energy
-82.9878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
7.7342
Total magnetisation
1.3850
μB

Additional Information

Prototype ID

AB4C4D8_29_spg119

Decomposition

LiHoF4 LiF HoH2 Ho

Computed at

2024-10-29 01:52:39

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: agm073029136).

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 agm073029136
data_agm073029136
_cell_length_a     7.59706
_cell_length_b     7.59706
_cell_length_c     7.59706
_cell_angle_alpha  123.26411
_cell_angle_beta   123.26411
_cell_angle_gamma  84.43365
_cell_volume       293.23274
_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
  Li1 Li 0.31483 0.13025 0.18457 1.00000
  Li2 Li 0.86975 0.05432 0.18457 1.00000
  Li3 Li 0.94568 0.13025 0.81543 1.00000
  Li4 Li 0.86975 0.68517 0.81543 1.00000
  Ho1 Ho 0.86855 0.64233 0.22622 1.00000
  Ho2 Ho 0.35767 0.58388 0.22622 1.00000
  Ho3 Ho 0.41612 0.64233 0.77378 1.00000
  Ho4 Ho 0.35767 0.13145 0.77378 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  F1 F 0.65016 0.44074 0.20941 1.00000
  F2 F 0.55926 0.76867 0.20941 1.00000
  F3 F 0.23133 0.44074 0.79059 1.00000
  F4 F 0.55926 0.34984 0.79059 1.00000
  F5 F 0.17268 0.84465 0.32803 1.00000
  F6 F 0.15535 0.48338 0.32803 1.00000
  F7 F 0.51662 0.84465 0.67197 1.00000
  F8 F 0.15535 0.82732 0.67197 1.00000
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