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Ni2H5Se2

Alexandria ALEX

Alex-ID: agm007285841 · Space group: P-1 (#2)

Basic Information

Formula
Ni2H5Se2
Alex-ID
agm007285841
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.30
ų
Cell a
3.5774
Å
Cell b
3.6084
Å
Cell c
8.1713
Å
α angle
85.78
°
β angle
96.79
°
γ angle
74.46
°

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
0.1502
eV/atom
Formation energy
-0.0020
eV/atom
Corrected total energy
-34.7658
eV
Raw total energy
-34.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_585_spg2

Decomposition

NiH4 NiHSe H3Se

Computed at

2024-02-08 20:16:46

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: agm007285841).

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 agm007285841
data_agm007285841
_cell_length_a     3.57740
_cell_length_b     3.60836
_cell_length_c     8.17133
_cell_angle_alpha  85.78349
_cell_angle_beta   96.79059
_cell_angle_gamma  74.45819
_cell_volume       100.29834
_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 0.16111 0.65788 0.89636 1.00000
  Ni2 Ni 0.83889 0.34212 0.10364 1.00000
  H1 H 0.52752 0.90408 0.36881 1.00000
  H2 H 0.47248 0.09592 0.63119 1.00000
  H3 H 0.33846 0.37512 0.07221 1.00000
  H4 H 0.66154 0.62488 0.92779 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.09430 0.19958 0.70152 1.00000
  Se2 Se 0.90570 0.80042 0.29848 1.00000
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