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NaV(H3Au)2

Alexandria ALEX

Alex-ID: agm007689868 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
NaV(H3Au)2
Alex-ID
agm007689868
Elements
4
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
102.06
ų
Cell a
5.3648
Å
Cell b
3.1646
Å
Cell c
6.0114
Å
α angle
90.01
°
β angle
90.13
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV(H3Au)2
Na
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.0449
eV/atom
Corrected total energy
-36.8794
eV
Raw total energy
-36.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
2.2757
Total magnetisation
1.5687
μB

Additional Information

Prototype ID

ABC2D6_2001_spg12

Decomposition

NaH6Au VH2 NaAu5 NaAu2

Computed at

2024-02-10 16:54:56

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: agm007689868).

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 agm007689868
data_agm007689868
_cell_length_a     5.36482
_cell_length_b     3.16461
_cell_length_c     6.01141
_cell_angle_alpha  90.00919
_cell_angle_beta   90.12964
_cell_angle_gamma  90.01836
_cell_volume       102.05897
_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 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81469 0.99995 0.73827 1.00000
  H2 H 0.99631 0.49998 0.85898 1.00000
  H3 H 0.81721 0.99994 0.26231 1.00000
  H4 H 0.18531 0.00005 0.26173 1.00000
  H5 H 0.00369 0.50002 0.14102 1.00000
  H6 H 0.18279 0.00006 0.73769 1.00000
  Au1 Au 0.49875 0.00003 0.76127 1.00000
  Au2 Au 0.50125 0.99997 0.23873 1.00000
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