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Ni2H5Se2

Alexandria ALEX

Alex-ID: agm007017898 · Space group: P-1 (#2)

Basic Information

Formula
Ni2H5Se2
Alex-ID
agm007017898
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.80
ų
Cell a
4.1110
Å
Cell b
4.1213
Å
Cell c
7.5889
Å
α angle
109.97
°
β angle
110.16
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H5Se2
Ni
2.00 · 22.2%
H
5.00 · 55.6%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0230
eV/atom
Corrected total energy
-34.9549
eV
Raw total energy
-34.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1356_spg2

Decomposition

NiH4 NiHSe H3Se

Computed at

2024-01-27 21:06:47.520870

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: agm007017898).

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 agm007017898
data_agm007017898
_cell_length_a     4.11095
_cell_length_b     4.12131
_cell_length_c     7.58890
_cell_angle_alpha  109.97224
_cell_angle_beta   110.16234
_cell_angle_gamma  74.50791
_cell_volume       111.79932
_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 0.79141 0.13531 0.44483 1.00000
  Ni2 Ni 0.32003 0.64227 0.44393 1.00000
  H1 H 0.13855 0.97016 0.58513 1.00000
  H2 H 0.55592 0.88867 0.44449 1.00000
  H3 H 0.93582 0.76223 0.79241 1.00000
  H4 H 0.97293 0.80762 0.30366 1.00000
  H5 H 0.17445 0.01611 0.09677 1.00000
  Se1 Se 0.68572 0.51752 0.73936 1.00000
  Se2 Se 0.42517 0.26010 0.14942 1.00000
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