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LaFeAu2

Alexandria ALEX

Alex-ID: agm002829985 · Space group: I-42d (#122)

Basic Information

Formula
LaFeAu2
Alex-ID
agm002829985
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
206.31
ų
Cell a
4.9408
Å
Cell b
4.9408
Å
Cell c
9.1448
Å
α angle
74.33
°
β angle
74.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFeAu2
Au
4.00 · 50.0%
Fe
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6047
eV/atom
Formation energy
-0.0028
eV/atom
Corrected total energy
-39.9124
eV
Raw total energy
-39.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.2704
Total magnetisation
5.0093
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

LaAu2 Fe

Computed at

2016-03-15 07:16:49

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: agm002829985).

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 agm002829985
data_agm002829985
_cell_length_a     4.94082
_cell_length_b     4.94082
_cell_length_c     9.14483
_cell_angle_alpha  74.32722
_cell_angle_beta   74.32722
_cell_angle_gamma  90.00000
_cell_volume       206.30735
_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
  Au1 Au 0.51144 0.12500 0.25000 1.00000
  Au2 Au 0.23856 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.48856 0.75000 1.00000
  Au4 Au 0.87500 0.76144 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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