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Na5AsH3

Alexandria ALEX

Alex-ID: agm072390848 · Space group: P6/mmm (#191)

Basic Information

Formula
Na5AsH3
Alex-ID
agm072390848
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
161.38
ų
Cell a
5.4132
Å
Cell b
5.4132
Å
Cell c
6.3595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5AsH3
Na
5.00 · 55.6%
As
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-0.1091
eV/atom
Corrected total energy
-21.9462
eV
Raw total energy
-21.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0945
Total magnetisation
0.9675
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Na3As Na2AsH NaH

Computed at

2024-09-24 10:19:33.969306

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: agm072390848).

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 agm072390848
data_agm072390848
_cell_length_a     5.41319
_cell_length_b     5.41319
_cell_length_c     6.35954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.38496
_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 0.50000 1.00000
  Na2 Na 0.66667 0.33333 0.74402 1.00000
  Na3 Na 0.33333 0.66667 0.25598 1.00000
  Na4 Na 0.33333 0.66667 0.74402 1.00000
  Na5 Na 0.66667 0.33333 0.25598 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
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