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La4GaAuN

Alexandria ALEX

Alex-ID: agm005058013 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La4GaAuN
Alex-ID
agm005058013
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
391.59
ų
Cell a
7.1972
Å
Cell b
7.1781
Å
Cell c
8.3907
Å
α angle
90.00
°
β angle
115.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4GaAuN
La
8.00 · 57.1%
Ga
2.00 · 14.3%
Au
2.00 · 14.3%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-79.3704
eV
Raw total energy
-79.3704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

LaAu La3GaN

Computed at

2022-07-15 18:38:43.490658

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: agm005058013).

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 agm005058013
data_agm005058013
_cell_length_a     7.19715
_cell_length_b     7.17808
_cell_length_c     8.39069
_cell_angle_alpha  90.00000
_cell_angle_beta   115.39634
_cell_angle_gamma  90.00000
_cell_volume       391.58719
_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 0.92693 0.25000 0.85386 1.00000
  La2 La 0.42116 0.75000 0.84232 1.00000
  La3 La 0.07307 0.75000 0.14614 1.00000
  La4 La 0.57884 0.25000 0.15768 1.00000
  La5 La 0.50000 0.50000 0.50000 1.00000
  La6 La 0.00000 0.00000 0.50000 1.00000
  La7 La 0.50000 0.00000 0.50000 1.00000
  La8 La 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.62393 0.75000 0.24786 1.00000
  Ga2 Ga 0.37607 0.25000 0.75214 1.00000
  Au1 Au 0.11951 0.25000 0.23903 1.00000
  Au2 Au 0.88049 0.75000 0.76097 1.00000
  N1 N 0.25750 0.75000 0.51499 1.00000
  N2 N 0.74250 0.25000 0.48501 1.00000
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