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La2FeHg

Alexandria ALEX

Alex-ID: agm004268564 · Space group: Imm2 (#44)

Basic Information

Formula
La2FeHg
Alex-ID
agm004268564
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
103.36
ų
Cell a
6.3964
Å
Cell b
6.3964
Å
Cell c
5.0517
Å
α angle
66.75
°
β angle
66.75
°
γ angle
33.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2FeHg
Fe
1.00 · 25.0%
Hg
1.00 · 25.0%
La
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2597
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-18.6179
eV
Raw total energy
-18.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.2612
Total magnetisation
1.8557
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

La2Hg Fe

Computed at

2023-03-09 16:18:57.804054

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: agm004268564).

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 agm004268564
data_agm004268564
_cell_length_a     6.39637
_cell_length_b     6.39637
_cell_length_c     5.05172
_cell_angle_alpha  66.75404
_cell_angle_beta   66.75404
_cell_angle_gamma  33.28680
_cell_volume       103.36281
_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
  Fe1 Fe 0.52100 0.52100 0.47919 1.00000
  Hg1 Hg 0.20134 0.20134 0.29863 1.00000
  La1 La 0.98354 0.98354 0.01622 1.00000
  La2 La 0.79411 0.79411 0.70596 1.00000
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