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Na2AsH4

Alexandria ALEX

Alex-ID: agm096470874 · Space group: P1 (#1)

Basic Information

Formula
Na2AsH4
Alex-ID
agm096470874
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.73
ų
Cell a
3.9585
Å
Cell b
4.7406
Å
Cell c
6.1239
Å
α angle
79.21
°
β angle
87.71
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AsH4
Na
2.00 · 28.6%
As
1.00 · 14.3%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.0638
eV/atom
Corrected total energy
-20.6933
eV
Raw total energy
-20.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
1.9471
Total magnetisation
-0.0128
μB

Additional Information

Prototype ID

AB2C4_412_spg71

Decomposition

NaH7 Na2AsH NaAs

Computed at

2025-04-10 19:53:12

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: agm096470874).

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 agm096470874
data_agm096470874
_cell_length_a     3.95854
_cell_length_b     4.74055
_cell_length_c     6.12387
_cell_angle_alpha  79.21479
_cell_angle_beta   87.70948
_cell_angle_gamma  91.53685
_cell_volume       112.72950
_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 0.93589 0.14434 0.86304 1.00000
  Na2 Na 0.44671 0.96352 0.37694 1.00000
  As1 As 0.96463 0.54244 0.19590 1.00000
  H1 H 0.35247 0.49502 0.21093 1.00000
  H2 H 0.44225 0.58916 0.73229 1.00000
  H3 H 0.90300 0.32117 0.43165 1.00000
  H4 H 0.45505 0.44434 0.68926 1.00000
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