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Na2Sr2As2H

Alexandria ALEX

Alex-ID: agm006403554 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Sr2As2H
Alex-ID
agm006403554
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.43
ų
Cell a
8.9969
Å
Cell b
8.9969
Å
Cell c
8.9969
Å
α angle
151.03
°
β angle
151.03
°
γ angle
41.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr2As2H
Na
2.00 · 28.6%
Sr
2.00 · 28.6%
As
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.6995
eV/atom
Corrected total energy
-23.4526
eV
Raw total energy
-23.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0624
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Na2AsH SrAsH NaSrAs SrH2

Computed at

2024-03-01 20:55:37.891164

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: agm006403554).

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 agm006403554
data_agm006403554
_cell_length_a     8.99688
_cell_length_b     8.99688
_cell_length_c     8.99688
_cell_angle_alpha  151.03324
_cell_angle_beta   151.03324
_cell_angle_gamma  41.42680
_cell_volume       170.42765
_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 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Sr1 Sr 0.16808 0.16808 0.00000 1.00000
  Sr2 Sr 0.83192 0.83192 0.00000 1.00000
  As1 As 0.36113 0.36113 0.00000 1.00000
  As2 As 0.63887 0.63887 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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