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LaAuN

Alexandria ALEX

Alex-ID: agm005678326 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaAuN
Alex-ID
agm005678326
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
111.84
ų
Cell a
3.6876
Å
Cell b
3.6875
Å
Cell c
8.2246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAuN
La
2.00 · 33.3%
Au
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-1.0151
eV/atom
Corrected total energy
-38.4054
eV
Raw total energy
-38.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2922
eV
DOS at Fermi level
1.2107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10608_spg129

Decomposition

La14Au51 LaN2 LaN

Computed at

2023-06-19 12:16:26.846435

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: agm005678326).

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 agm005678326
data_agm005678326
_cell_length_a     3.68757
_cell_length_b     3.68755
_cell_length_c     8.22460
_cell_angle_alpha  89.99868
_cell_angle_beta   89.99767
_cell_angle_gamma  89.99992
_cell_volume       111.83888
_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 0.24989 0.24995 0.33805 1.00000
  La2 La 0.75011 0.75005 0.66195 1.00000
  Au1 Au 0.25013 0.25007 0.91916 1.00000
  Au2 Au 0.74987 0.74993 0.08084 1.00000
  N1 N 0.75020 0.75011 0.36992 1.00000
  N2 N 0.24980 0.24989 0.63008 1.00000
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