Navigation

HEAS Data Platform · Materials Science Database

La6Fe2Hg

Alexandria ALEX

Alex-ID: agm005707533 · Space group: Immm (#71)

Basic Information

Formula
La6Fe2Hg
Alex-ID
agm005707533
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
530.55
ų
Cell a
8.8396
Å
Cell b
8.8396
Å
Cell c
8.8396
Å
α angle
107.55
°
β angle
112.53
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Fe2Hg
La
12.00 · 66.7%
Fe
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-94.9619
eV
Raw total energy
-94.9619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
21.4038
Total magnetisation
3.6242
μB

Additional Information

Prototype ID

AB2C6_2361_spg71

Decomposition

La2Hg La4Fe Fe

Computed at

2023-07-07 02:11:07.838040

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: agm005707533).

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 agm005707533
data_agm005707533
_cell_length_a     8.83961
_cell_length_b     8.83961
_cell_length_c     8.83961
_cell_angle_alpha  107.54843
_cell_angle_beta   112.52521
_cell_angle_gamma  108.38487
_cell_volume       530.54640
_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 0.51820 0.81590 0.70230 1.00000
  La2 La 0.48180 0.18410 0.29770 1.00000
  La3 La 0.11360 0.81590 0.29770 1.00000
  La4 La 0.88640 0.18410 0.70230 1.00000
  La5 La 0.78093 0.99264 0.21172 1.00000
  La6 La 0.21907 0.00735 0.78828 1.00000
  La7 La 0.21907 0.43079 0.21172 1.00000
  La8 La 0.78093 0.56921 0.78828 1.00000
  La9 La 0.70599 0.31704 0.02303 1.00000
  La10 La 0.29401 0.68296 0.97697 1.00000
  La11 La 0.29401 0.31704 0.61105 1.00000
  La12 La 0.70599 0.68296 0.38895 1.00000
  Fe1 Fe 0.50000 0.10945 0.60945 1.00000
  Fe2 Fe 0.50000 0.89055 0.39055 1.00000
  Fe3 Fe 0.60994 0.60994 1.00000 1.00000
  Fe4 Fe 0.39006 0.39006 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link