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Na2As2H5

Alexandria ALEX

Alex-ID: agm007115188 · Space group: P1 (#1)

Basic Information

Formula
Na2As2H5
Alex-ID
agm007115188
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.88
ų
Cell a
4.1265
Å
Cell b
6.4983
Å
Cell c
6.9663
Å
α angle
103.68
°
β angle
120.63
°
γ angle
97.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2As2H5
Na
2.00 · 22.2%
As
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.0312
eV/atom
Corrected total energy
-28.4169
eV
Raw total energy
-28.4169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_466_spg12

Decomposition

NaH7 AsH9 NaAs

Computed at

2024-01-27 20:20:57.524202

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: agm007115188).

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 agm007115188
data_agm007115188
_cell_length_a     4.12648
_cell_length_b     6.49831
_cell_length_c     6.96635
_cell_angle_alpha  103.68101
_cell_angle_beta   120.62617
_cell_angle_gamma  97.60317
_cell_volume       148.87507
_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 0.29536 0.41451 0.15441 1.00000
  Na2 Na 0.40388 0.66221 0.69063 1.00000
  As1 As 0.37908 0.17265 0.74217 1.00000
  As2 As 0.96734 0.80780 0.25810 1.00000
  H1 H 0.61876 0.30522 0.67453 1.00000
  H2 H 0.56776 0.83294 0.20852 1.00000
  H3 H 0.04272 0.27403 0.62288 1.00000
  H4 H 0.75074 0.56881 0.53084 1.00000
  H5 H 0.97434 0.96183 0.11791 1.00000
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