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CuNi2HSe6

Alexandria ALEX

Alex-ID: agm007520153 · Space group: P1 (#1)

Basic Information

Formula
CuNi2HSe6
Alex-ID
agm007520153
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.14
ų
Cell a
5.5589
Å
Cell b
7.0989
Å
Cell c
6.2112
Å
α angle
105.40
°
β angle
103.77
°
γ angle
109.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi2HSe6
Cu
1.00 · 10.0%
Ni
2.00 · 20.0%
H
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.0238
eV/atom
Corrected total energy
-40.1493
eV
Raw total energy
-40.1493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2159
eV
DOS at Fermi level
3.0985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

CuSe NiSe2 Se H2Se

Computed at

2024-07-10 01:45:02.185644

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: agm007520153).

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 agm007520153
data_agm007520153
_cell_length_a     5.55893
_cell_length_b     7.09895
_cell_length_c     6.21118
_cell_angle_alpha  105.40134
_cell_angle_beta   103.76500
_cell_angle_gamma  109.88462
_cell_volume       207.13960
_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 0.59365 0.84808 0.37263 1.00000
  Ni1 Ni 0.05265 0.45327 0.60726 1.00000
  Ni2 Ni 0.12059 0.07639 0.07536 1.00000
  H1 H 0.49202 0.31715 0.85517 1.00000
  Se1 Se 0.18427 0.21211 0.77062 1.00000
  Se2 Se 0.46432 0.72518 0.65808 1.00000
  Se3 Se 0.90279 0.69430 0.83956 1.00000
  Se4 Se 0.98263 0.84217 0.27371 1.00000
  Se5 Se 0.58566 0.17219 0.33787 1.00000
  Se6 Se 0.94460 0.32076 0.19454 1.00000
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