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NaLa2(H3Au)2

Alexandria ALEX

Alex-ID: agm006435554 · Space group: C2/m (#12)

Basic Information

Formula
NaLa2(H3Au)2
Alex-ID
agm006435554
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.05
ų
Cell a
4.9911
Å
Cell b
4.9911
Å
Cell c
7.0103
Å
α angle
74.51
°
β angle
74.52
°
γ angle
64.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa2(H3Au)2
Na
1.00 · 9.1%
La
2.00 · 18.2%
H
6.00 · 54.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-41.7823
eV
Raw total energy
-41.7823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

LaH3 NaAu2

Computed at

2025-05-27 03:56:28

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: agm006435554).

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 agm006435554
data_agm006435554
_cell_length_a     4.99114
_cell_length_b     4.99113
_cell_length_c     7.01033
_cell_angle_alpha  74.51459
_cell_angle_beta   74.51538
_cell_angle_gamma  64.05761
_cell_volume       149.04905
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.21139 0.21139 0.34308 1.00000
  La2 La 0.78861 0.78861 0.65692 1.00000
  H1 H 0.82965 0.28148 0.64091 1.00000
  H2 H 0.28269 0.28268 0.69062 1.00000
  H3 H 0.28148 0.82965 0.64091 1.00000
  H4 H 0.71852 0.17035 0.35909 1.00000
  H5 H 0.71731 0.71732 0.30938 1.00000
  H6 H 0.17035 0.71852 0.35909 1.00000
  Au1 Au 0.60417 0.60418 0.12678 1.00000
  Au2 Au 0.39583 0.39582 0.87322 1.00000
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