Navigation

HEAS Data Platform · Materials Science Database

LiThFe

Alexandria ALEX

Alex-ID: agm005659236 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LiThFe
Alex-ID
agm005659236
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
144.89
ų
Cell a
3.9040
Å
Cell b
3.9000
Å
Cell c
10.9842
Å
α angle
90.01
°
β angle
89.96
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThFe
Li
2.00 · 33.3%
Th
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-35.2791
eV
Raw total energy
-35.2791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
5.5377
Total magnetisation
1.7265
μB

Additional Information

Prototype ID

ABC_16_spg194

Decomposition

Th2Fe7 Li Th7Fe3

Computed at

2023-06-19 10:24:31.814567

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: agm005659236).

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 agm005659236
data_agm005659236
_cell_length_a     3.90402
_cell_length_b     3.90002
_cell_length_c     10.98424
_cell_angle_alpha  90.00716
_cell_angle_beta   89.95743
_cell_angle_gamma  60.03919
_cell_volume       144.89405
_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 0.62840 0.97870 0.71090 1.00000
  Li2 Li 0.96245 0.31169 0.87069 1.00000
  Th1 Th 0.29454 0.64588 0.46448 1.00000
  Th2 Th 0.29636 0.64484 0.11708 1.00000
  Fe1 Fe 0.62860 0.97858 0.28364 1.00000
  Fe2 Fe 0.96211 0.31197 0.29791 1.00000
Get direct link