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Na2AsH

Alexandria ALEX

Alex-ID: agm005704110 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na2AsH
Alex-ID
agm005704110
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
176.98
ų
Cell a
4.9072
Å
Cell b
4.9536
Å
Cell c
7.3219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AsH
Na
4.00 · 50.0%
As
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.3601
eV/atom
Corrected total energy
-23.9351
eV
Raw total energy
-23.9351
eV

Electronic Structure

Indirect band gap
0.9186
eV
Direct band gap
0.9186
eV
DOS at Fermi level
-0.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8888_spg63

Decomposition

Na2AsH

Computed at

2023-07-10 03:26:47.112353

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: agm005704110).

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 agm005704110
data_agm005704110
_cell_length_a     4.90722
_cell_length_b     4.95362
_cell_length_c     7.32188
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00001
_cell_angle_gamma  96.07815
_cell_volume       176.98301
_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 0.24876 0.75150 0.00310 1.00000
  Na2 Na 0.75124 0.24850 0.99690 1.00000
  Na3 Na 0.75124 0.24850 0.50310 1.00000
  Na4 Na 0.24876 0.75150 0.49690 1.00000
  As1 As 0.73774 0.73877 0.75000 1.00000
  As2 As 0.26226 0.26123 0.25000 1.00000
  H1 H 0.98207 0.96864 0.75000 1.00000
  H2 H 0.01793 0.03136 0.25000 1.00000
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