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Li4NdF8

Alexandria ALEX

Alex-ID: agm097601720 · Space group: P1 (#1)

Basic Information

Formula
Li4NdF8
Alex-ID
agm097601720
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.23
ų
Cell a
5.8310
Å
Cell b
5.7933
Å
Cell c
5.9128
Å
α angle
111.21
°
β angle
69.47
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NdF8
Li
4.00 · 30.8%
Nd
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-3.2709
eV/atom
Corrected total energy
-66.3142
eV
Raw total energy
-66.3142
eV

Electronic Structure

Indirect band gap
0.6125
eV
Direct band gap
0.6425
eV
DOS at Fermi level
-0.6039
Total magnetisation
1.1386
μB

Additional Information

Prototype ID

AB4C8_230_spg1

Decomposition

LiF3 LiNdF4 LiF

Computed at

2025-06-22 00:48:16

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: agm097601720).

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 agm097601720
data_agm097601720
_cell_length_a     5.83103
_cell_length_b     5.79332
_cell_length_c     5.91282
_cell_angle_alpha  111.20844
_cell_angle_beta   69.47094
_cell_angle_gamma  105.29828
_cell_volume       172.22781
_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 0.95222 0.19382 0.23693 1.00000
  Li2 Li 0.11489 0.76011 0.63435 1.00000
  Li3 Li 0.08556 0.32382 0.79437 1.00000
  Li4 Li 0.81746 0.67321 0.33096 1.00000
  Nd1 Nd 0.46988 0.95544 0.03705 1.00000
  F1 F 0.16891 0.16805 0.42202 1.00000
  F2 F 0.29712 0.63028 0.75958 1.00000
  F3 F 0.18700 0.70530 0.27366 1.00000
  F4 F 0.21563 0.11551 0.90917 1.00000
  F5 F 0.72152 0.89300 0.22777 1.00000
  F6 F 0.90075 0.41117 0.58554 1.00000
  F7 F 0.77297 0.33058 0.10260 1.00000
  F8 F 0.79608 0.83971 0.68600 1.00000
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