Navigation

HEAS Data Platform · Materials Science Database

Na3La5Au

Alexandria ALEX

Alex-ID: agm072397761 · Space group: Cm (#8)

Basic Information

Formula
Na3La5Au
Alex-ID
agm072397761
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
307.13
ų
Cell a
6.5287
Å
Cell b
5.6673
Å
Cell c
9.6046
Å
α angle
106.49
°
β angle
82.91
°
γ angle
115.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3La5Au
Na
3.00 · 33.3%
La
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-32.1844
eV
Raw total energy
-32.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8809
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_336_spg8

Decomposition

La7Au3 Na La

Computed at

2024-09-25 21:57:24.588289

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: agm072397761).

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 agm072397761
data_agm072397761
_cell_length_a     6.52874
_cell_length_b     5.66727
_cell_length_c     9.60464
_cell_angle_alpha  106.48865
_cell_angle_beta   82.91001
_cell_angle_gamma  115.66723
_cell_volume       307.13466
_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
  Na1 Na 0.17754 0.04984 0.70366 1.00000
  Na2 Na 0.49665 0.67819 0.64679 1.00000
  Na3 Na 0.79855 0.36723 0.71723 1.00000
  La1 La 0.50397 0.03276 0.35611 1.00000
  La2 La 0.79261 0.01542 0.01869 1.00000
  La3 La 0.17817 0.34194 0.29942 1.00000
  La4 La 0.21441 0.72521 0.01729 1.00000
  La5 La 0.82462 0.66561 0.29862 1.00000
  Au1 Au 0.50135 0.37659 0.03255 1.00000
Get direct link