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LaNdAu4

Alexandria ALEX

Alex-ID: agm003742004 · Space group: P4/mmm (#123)

Basic Information

Formula
LaNdAu4
Alex-ID
agm003742004
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.09
ų
Cell a
3.8858
Å
Cell b
3.8857
Å
Cell c
9.4102
Å
α angle
90.04
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdAu4
La
1.00 · 16.7%
Nd
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.7751
eV/atom
Corrected total energy
-27.4602
eV
Raw total energy
-27.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
3.3475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_184_spg123

Decomposition

NdAu2 LaAu2

Computed at

2022-04-24 15:20:12.396393

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: agm003742004).

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 agm003742004
data_agm003742004
_cell_length_a     3.88578
_cell_length_b     3.88573
_cell_length_c     9.41021
_cell_angle_alpha  90.04206
_cell_angle_beta   90.04153
_cell_angle_gamma  89.99746
_cell_volume       142.08547
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50038 0.50039 0.17000 1.00000
  Au2 Au 0.49962 0.49961 0.83000 1.00000
  Au3 Au 0.00032 0.00029 0.66341 1.00000
  Au4 Au 0.99968 0.99971 0.33659 1.00000
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