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Na2VH8Au

Alexandria ALEX

Alex-ID: agm007244482 · Space group: P1 (#1)

Basic Information

Formula
Na2VH8Au
Alex-ID
agm007244482
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.10
ų
Cell a
4.7912
Å
Cell b
5.5113
Å
Cell c
6.0401
Å
α angle
116.64
°
β angle
111.20
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VH8Au
Na
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-42.4063
eV
Raw total energy
-42.4063
eV

Electronic Structure

Indirect band gap
1.0549
eV
Direct band gap
1.1128
eV
DOS at Fermi level
-0.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1885_spg8

Decomposition

NaH7 NaH NaH2Au VH2

Computed at

2024-02-09 13:24:44

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: agm007244482).

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 agm007244482
data_agm007244482
_cell_length_a     4.79122
_cell_length_b     5.51127
_cell_length_c     6.04010
_cell_angle_alpha  116.64307
_cell_angle_beta   111.19526
_cell_angle_gamma  90.47581
_cell_volume       130.10493
_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 0.35064 0.68706 0.63246 1.00000
  Na2 Na 0.75582 0.07191 0.40754 1.00000
  V1 V 0.01238 0.64048 0.99746 1.00000
  H1 H 0.67092 0.69224 0.01290 1.00000
  H2 H 0.95606 0.78563 0.78176 1.00000
  H3 H 0.12266 0.41291 0.75743 1.00000
  H4 H 0.30005 0.49446 0.15882 1.00000
  H5 H 0.79282 0.34756 0.94849 1.00000
  H6 H 0.02932 0.73653 0.30930 1.00000
  H7 H 0.20215 0.99353 0.25181 1.00000
  H8 H 0.72299 0.47901 0.70053 1.00000
  Au1 Au 0.08419 0.15868 0.04149 1.00000
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