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La2AuN

Alexandria ALEX

Alex-ID: agm005686998 · Space group: Pnma (#62)

Basic Information

Formula
La2AuN
Alex-ID
agm005686998
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
421.53
ų
Cell a
4.0220
Å
Cell b
7.3691
Å
Cell c
14.2224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AuN
La
8.00 · 50.0%
Au
4.00 · 25.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-1.1432
eV/atom
Corrected total energy
-102.6300
eV
Raw total energy
-102.6300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.1114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1165_spg62

Decomposition

LaAu LaN

Computed at

2023-07-13 09:12:40.044348

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: agm005686998).

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 agm005686998
data_agm005686998
_cell_length_a     4.02200
_cell_length_b     7.36910
_cell_length_c     14.22242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.53149
_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 0.75000 0.20125 0.53296 1.00000
  La2 La 0.25000 0.29875 0.03296 1.00000
  La3 La 0.25000 0.79875 0.46704 1.00000
  La4 La 0.75000 0.70125 0.96704 1.00000
  La5 La 0.75000 0.59655 0.22188 1.00000
  La6 La 0.25000 0.90345 0.72188 1.00000
  La7 La 0.25000 0.40345 0.77812 1.00000
  La8 La 0.75000 0.09655 0.27812 1.00000
  Au1 Au 0.75000 0.60999 0.64375 1.00000
  Au2 Au 0.25000 0.89001 0.14375 1.00000
  Au3 Au 0.25000 0.39001 0.35625 1.00000
  Au4 Au 0.75000 0.10999 0.85625 1.00000
  N1 N 0.75000 0.95006 0.41546 1.00000
  N2 N 0.25000 0.54994 0.91546 1.00000
  N3 N 0.25000 0.04994 0.58454 1.00000
  N4 N 0.75000 0.45006 0.08454 1.00000
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