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La3FeHg2

Alexandria ALEX

Alex-ID: agm017649283 · Space group: P2/m (#10)

Basic Information

Formula
La3FeHg2
Alex-ID
agm017649283
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
339.09
ų
Cell a
5.4385
Å
Cell b
7.8114
Å
Cell c
8.5046
Å
α angle
90.00
°
β angle
110.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3FeHg2
La
6.00 · 50.0%
Fe
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-50.4226
eV
Raw total energy
-50.4226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.9082
Total magnetisation
3.4993
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

La2Hg Fe LaHg

Computed at

2025-04-14 02:30:10

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: agm017649283).

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 agm017649283
data_agm017649283
_cell_length_a     5.43851
_cell_length_b     7.81138
_cell_length_c     8.50460
_cell_angle_alpha  90.00000
_cell_angle_beta   110.19162
_cell_angle_gamma  90.00000
_cell_volume       339.09064
_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 0.68716 0.23576 0.34389 1.00000
  La2 La 0.00000 0.76545 0.00000 1.00000
  La3 La 0.31284 0.76424 0.65611 1.00000
  La4 La 0.68716 0.76424 0.34389 1.00000
  La5 La 0.31284 0.23576 0.65611 1.00000
  La6 La 0.00000 0.23455 0.00000 1.00000
  Fe1 Fe 0.28569 0.00000 0.37886 1.00000
  Fe2 Fe 0.71431 0.00000 0.62114 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.18535 0.50000 0.32692 1.00000
  Hg4 Hg 0.81465 0.50000 0.67308 1.00000
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