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InCu2NiH8

Alexandria ALEX

Alex-ID: agm007304141 · Space group: P-1 (#2)

Basic Information

Formula
InCu2NiH8
Alex-ID
agm007304141
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.33
ų
Cell a
4.0833
Å
Cell b
4.3146
Å
Cell c
6.9268
Å
α angle
84.51
°
β angle
89.35
°
γ angle
64.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu2NiH8
In
1.00 · 8.3%
Cu
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
0.1560
eV/atom
Corrected total energy
-40.9192
eV
Raw total energy
-40.9192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

CuH4 InNi

Computed at

2024-10-15 11:11:56.514186

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: agm007304141).

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 agm007304141
data_agm007304141
_cell_length_a     4.08327
_cell_length_b     4.31458
_cell_length_c     6.92685
_cell_angle_alpha  84.51436
_cell_angle_beta   89.34926
_cell_angle_gamma  64.23291
_cell_volume       109.33500
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.67983 0.62731 0.85914 1.00000
  Cu2 Cu 0.32017 0.37269 0.14086 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97055 0.76104 0.17880 1.00000
  H2 H 0.75594 0.34077 0.09682 1.00000
  H3 H 0.32272 0.98550 0.12553 1.00000
  H4 H 0.02945 0.23896 0.82120 1.00000
  H5 H 0.24406 0.65923 0.90318 1.00000
  H6 H 0.67728 0.01450 0.87447 1.00000
  H7 H 0.63766 0.72803 0.62667 1.00000
  H8 H 0.36234 0.27197 0.37333 1.00000
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