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NaAsH2

Alexandria ALEX

Alex-ID: agm005696000 · Space group: C2/c (#15)

Basic Information

Formula
NaAsH2
Alex-ID
agm005696000
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
120.19
ų
Cell a
5.2596
Å
Cell b
5.2597
Å
Cell c
6.2671
Å
α angle
133.72
°
β angle
106.15
°
γ angle
81.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAsH2
Na
2.00 · 25.0%
As
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2493
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-24.6996
eV
Raw total energy
-24.6996
eV

Electronic Structure

Indirect band gap
1.0716
eV
Direct band gap
1.8139
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8813_spg15

Decomposition

NaH7 AsH9 NaAs

Computed at

2023-07-09 22:10:43.985193

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: agm005696000).

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 agm005696000
data_agm005696000
_cell_length_a     5.25963
_cell_length_b     5.25965
_cell_length_c     6.26711
_cell_angle_alpha  133.71678
_cell_angle_beta   106.15001
_cell_angle_gamma  81.08869
_cell_volume       120.18827
_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 0.16558 0.91558 0.25000 1.00000
  Na2 Na 0.83442 0.08442 0.75000 1.00000
  As1 As 0.56897 0.31897 0.25001 1.00000
  As2 As 0.43103 0.68103 0.74999 1.00000
  H1 H 0.25505 0.39288 0.13042 1.00000
  H2 H 0.74495 0.60712 0.86958 1.00000
  H3 H 0.76246 0.12463 0.36958 1.00000
  H4 H 0.23754 0.87537 0.63042 1.00000
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