Navigation

HEAS Data Platform · Materials Science Database

CuNi(H3Se)2

Alexandria ALEX

Alex-ID: agm007189741 · Space group: Immm (#71)

Basic Information

Formula
CuNi(H3Se)2
Alex-ID
agm007189741
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
118.47
ų
Cell a
5.8669
Å
Cell b
5.8669
Å
Cell c
5.8669
Å
α angle
140.66
°
β angle
87.12
°
γ angle
106.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi(H3Se)2
Cu
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3124
eV/atom
Formation energy
0.2004
eV/atom
Corrected total energy
-34.3590
eV
Raw total energy
-34.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_242_spg2

Decomposition

Ni(HSe)2 CuH4

Computed at

2024-08-14 05:16:16.687959

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: agm007189741).

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 agm007189741
data_agm007189741
_cell_length_a     5.86686
_cell_length_b     5.86686
_cell_length_c     5.86686
_cell_angle_alpha  140.66441
_cell_angle_beta   87.12070
_cell_angle_gamma  106.06844
_cell_volume       118.46602
_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
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.68641 0.89570 0.58210 1.00000
  H2 H 0.31359 0.89570 0.20929 1.00000
  H3 H 0.31359 0.10430 0.41790 1.00000
  H4 H 0.24773 0.74773 0.50000 1.00000
  H5 H 0.68641 0.10430 0.79071 1.00000
  H6 H 0.75227 0.25227 0.50000 1.00000
  Se1 Se 0.76298 0.76298 0.00000 1.00000
  Se2 Se 0.23702 0.23702 0.00000 1.00000
Get direct link