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Ni2AsH8Se

Alexandria ALEX

Alex-ID: agm007611571 · Space group: P-1 (#2)

Basic Information

Formula
Ni2AsH8Se
Alex-ID
agm007611571
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.06
ų
Cell a
4.5610
Å
Cell b
7.6475
Å
Cell c
6.9065
Å
α angle
125.05
°
β angle
100.08
°
γ angle
82.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2AsH8Se
Ni
2.00 · 16.7%
As
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2871
eV/atom
Formation energy
0.1606
eV/atom
Corrected total energy
-43.6991
eV
Raw total energy
-43.6991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.2830
Total magnetisation
0.6748
μB

Additional Information

Prototype ID

ABC2D8_1903_spg2

Decomposition

NiHSe AsH9 Ni11As8 NiH4

Computed at

2024-02-09 16:15:35

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: agm007611571).

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 agm007611571
data_agm007611571
_cell_length_a     4.56101
_cell_length_b     7.64755
_cell_length_c     6.90649
_cell_angle_alpha  125.05157
_cell_angle_beta   100.08323
_cell_angle_gamma  82.71108
_cell_volume       194.06158
_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
  Ni1 Ni 0.54309 0.82949 0.82327 1.00000
  Ni2 Ni 0.45691 0.17051 0.17673 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20680 0.75859 0.74001 1.00000
  H2 H 0.94246 0.49897 0.95362 1.00000
  H3 H 0.79320 0.24141 0.25999 1.00000
  H4 H 0.46721 0.49598 0.94405 1.00000
  H5 H 0.53279 0.50402 0.05595 1.00000
  H6 H 0.46119 0.07064 0.89707 1.00000
  H7 H 0.53881 0.92936 0.10293 1.00000
  H8 H 0.05754 0.50103 0.04638 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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