Navigation

HEAS Data Platform · Materials Science Database

La(FeSb)2

Alexandria ALEX

Alex-ID: agm002921079 · Space group: I4/mmm (#139)

Basic Information

Formula
La(FeSb)2
Alex-ID
agm002921079
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.37
ų
Cell a
4.7780
Å
Cell b
4.7780
Å
Cell c
5.7554
Å
α angle
65.47
°
β angle
65.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(FeSb)2
Sb
2.00 · 40.0%
Fe
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2899
eV/atom
Formation energy
-0.2446
eV/atom
Corrected total energy
-31.3204
eV
Raw total energy
-31.3204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3818
Total magnetisation
3.6262
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La(FeSb3)4 Fe LaSb

Computed at

2017-11-11 10:33:55

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: agm002921079).

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 agm002921079
data_agm002921079
_cell_length_a     4.77802
_cell_length_b     4.77802
_cell_length_c     5.75536
_cell_angle_alpha  65.47482
_cell_angle_beta   65.47482
_cell_angle_gamma  90.00000
_cell_volume       106.37019
_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
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.38056 0.38056 0.23888 1.00000
  Fe2 Fe 0.61944 0.61944 0.76112 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
Get direct link