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Sr2Ni(AsH2)2

Alexandria ALEX

Alex-ID: agm004569072 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ni(AsH2)2
Alex-ID
agm004569072
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.01
ų
Cell a
5.7937
Å
Cell b
5.7937
Å
Cell c
5.7937
Å
α angle
96.33
°
β angle
116.42
°
γ angle
116.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ni(AsH2)2
Sr
2.00 · 22.2%
Ni
1.00 · 11.1%
As
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-34.5214
eV
Raw total energy
-34.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.4264
Total magnetisation
1.1716
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

SrAsH Sr(NiH3)2 SrNiAs2 AsH9

Computed at

2022-06-19 14:04:57.837355

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: agm004569072).

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 agm004569072
data_agm004569072
_cell_length_a     5.79370
_cell_length_b     5.79370
_cell_length_c     5.79370
_cell_angle_alpha  96.32676
_cell_angle_beta   116.41699
_cell_angle_gamma  116.41699
_cell_volume       144.01226
_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
  Sr1 Sr 0.50000 0.75000 0.25000 1.00000
  Sr2 Sr 0.50000 0.25000 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.65854 0.65854 1.00000
  As2 As 1.00000 0.34146 0.34146 1.00000
  H1 H 0.00000 0.82164 0.17836 1.00000
  H2 H 0.64327 0.82164 0.82164 1.00000
  H3 H 0.00000 0.17836 0.82164 1.00000
  H4 H 0.35673 0.17836 0.17836 1.00000
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