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NaInH6W

Alexandria ALEX

Alex-ID: agm007122091 · Space group: P1 (#1)

Basic Information

Formula
NaInH6W
Alex-ID
agm007122091
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.98
ų
Cell a
5.6523
Å
Cell b
5.2868
Å
Cell c
3.6947
Å
α angle
109.76
°
β angle
84.67
°
γ angle
107.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInH6W
Na
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-37.0644
eV
Raw total energy
-37.0644
eV

Electronic Structure

Indirect band gap
1.3873
eV
Direct band gap
1.8917
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

InH10 InH2 Na3H8W W

Computed at

2024-01-28 03:41:37.553141

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: agm007122091).

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 agm007122091
data_agm007122091
_cell_length_a     5.65225
_cell_length_b     5.28677
_cell_length_c     3.69470
_cell_angle_alpha  109.75877
_cell_angle_beta   84.67045
_cell_angle_gamma  107.70906
_cell_volume       98.97579
_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 0.97112 0.12043 0.03722 1.00000
  In1 In 0.46690 0.72045 0.33995 1.00000
  H1 H 0.76106 0.21967 0.64391 1.00000
  H2 H 0.44230 0.13157 0.02798 1.00000
  H3 H 0.27009 0.47580 0.77830 1.00000
  H4 H 0.18130 0.03001 0.45430 1.00000
  H5 H 0.73598 0.41052 0.31610 1.00000
  H6 H 0.68493 0.61352 0.83878 1.00000
  W1 W 0.48642 0.27779 0.56341 1.00000
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