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CuNi2H3

Alexandria ALEX

Alex-ID: agm003409705 · Space group: R-3m (#166)

Basic Information

Formula
CuNi2H3
Alex-ID
agm003409705
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.84
ų
Cell a
5.0263
Å
Cell b
5.0263
Å
Cell c
5.3311
Å
α angle
61.87
°
β angle
61.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi2H3
Cu
2.00 · 16.7%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-50.2417
eV
Raw total energy
-50.2417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
7.3692
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3_24_spg166

Decomposition

Ni3H4 NiH4 Cu

Computed at

2022-02-13 07:46:49.076648

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: agm003409705).

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 agm003409705
data_agm003409705
_cell_length_a     5.02627
_cell_length_b     5.02627
_cell_length_c     5.33112
_cell_angle_alpha  61.87427
_cell_angle_beta   61.87427
_cell_angle_gamma  60.00000
_cell_volume       97.84404
_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 0.81982 0.81982 0.54055 1.00000
  Cu2 Cu 0.18018 0.18018 0.45945 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.27546 0.76245 0.19964 1.00000
  H2 H 0.76245 0.27546 0.19964 1.00000
  H3 H 0.76245 0.76245 0.19964 1.00000
  H4 H 0.23755 0.72454 0.80036 1.00000
  H5 H 0.72454 0.23755 0.80036 1.00000
  H6 H 0.23755 0.23755 0.80036 1.00000
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