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CaCuNiH6

Alexandria ALEX

Alex-ID: agm007016285 · Space group: Imma (#74)

Basic Information

Formula
CaCuNiH6
Alex-ID
agm007016285
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
145.13
ų
Cell a
5.8792
Å
Cell b
5.8792
Å
Cell c
5.8792
Å
α angle
120.47
°
β angle
118.10
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuNiH6
Ca
2.00 · 11.1%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-66.1222
eV
Raw total energy
-66.1222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_209_spg74

Decomposition

Ca(NiH3)2 CaH10 Ca4(NiH4)3 Cu

Computed at

2024-08-14 03:30:10.086411

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: agm007016285).

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 agm007016285
data_agm007016285
_cell_length_a     5.87921
_cell_length_b     5.87921
_cell_length_c     5.87921
_cell_angle_alpha  120.47432
_cell_angle_beta   118.10440
_cell_angle_gamma  91.24733
_cell_volume       145.12587
_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
  Ca1 Ca 0.38361 0.13361 0.25000 1.00000
  Ca2 Ca 0.61639 0.86639 0.75000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.31621 0.56621 0.75000 1.00000
  H2 H 0.89313 0.14313 0.75000 1.00000
  H3 H 0.35354 0.17119 0.78704 1.00000
  H4 H 0.88416 0.56650 0.71296 1.00000
  H5 H 0.35354 0.56650 0.18235 1.00000
  H6 H 0.88416 0.17119 0.31765 1.00000
  H7 H 0.68379 0.43379 0.25000 1.00000
  H8 H 0.10687 0.85687 0.25000 1.00000
  H9 H 0.64646 0.82881 0.21296 1.00000
  H10 H 0.11584 0.43350 0.28704 1.00000
  H11 H 0.64646 0.43350 0.81765 1.00000
  H12 H 0.11584 0.82881 0.68235 1.00000
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