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La4Fe3

Alexandria ALEX

Alex-ID: agm009587487 · Space group: R-3m (#166)

Basic Information

Formula
La4Fe3
Alex-ID
agm009587487
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.62
ų
Cell a
4.0143
Å
Cell b
4.0143
Å
Cell c
13.9229
Å
α angle
81.63
°
β angle
81.63
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Fe3
La
4.00 · 57.1%
Fe
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-44.4776
eV
Raw total energy
-44.4776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.3311
Total magnetisation
-2.4544
μB

Additional Information

Prototype ID

A3B4_2_spg166

Decomposition

La4Fe Fe

Computed at

2024-03-25 12:35:58.349539

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: agm009587487).

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 agm009587487
data_agm009587487
_cell_length_a     4.01432
_cell_length_b     4.01432
_cell_length_c     13.92291
_cell_angle_alpha  81.63111
_cell_angle_beta   81.63111
_cell_angle_gamma  60.04022
_cell_volume       191.61749
_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 0.54732 0.54732 0.85989 1.00000
  La2 La 0.45268 0.45268 0.14011 1.00000
  La3 La 0.70285 0.70285 0.39270 1.00000
  La4 La 0.29715 0.29715 0.60730 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.83307 0.83307 0.00059 1.00000
  Fe3 Fe 0.16693 0.16693 0.99941 1.00000
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