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HoCu(NiH4)2

Alexandria ALEX

Alex-ID: agm007431373 · Space group: P-1 (#2)

Basic Information

Formula
HoCu(NiH4)2
Alex-ID
agm007431373
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.58
ų
Cell a
4.1641
Å
Cell b
4.3763
Å
Cell c
5.1151
Å
α angle
95.77
°
β angle
87.17
°
γ angle
92.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCu(NiH4)2
Ho
1.00 · 8.3%
Cu
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-48.6250
eV
Raw total energy
-48.6250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
2.4811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_665_spg2

Decomposition

Ho(NiH3)2 CuH4 Cu

Computed at

2024-05-29 08:24:30.488406

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: agm007431373).

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 agm007431373
data_agm007431373
_cell_length_a     4.16407
_cell_length_b     4.37635
_cell_length_c     5.11507
_cell_angle_alpha  95.76525
_cell_angle_beta   87.16668
_cell_angle_gamma  92.11720
_cell_volume       92.58119
_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
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.05622 0.48190 0.74408 1.00000
  Ni2 Ni 0.94378 0.51810 0.25592 1.00000
  H1 H 0.04326 0.87617 0.30489 1.00000
  H2 H 0.69931 0.23638 0.16268 1.00000
  H3 H 0.21402 0.35159 0.01380 1.00000
  H4 H 0.95674 0.12383 0.69511 1.00000
  H5 H 0.30069 0.76362 0.83732 1.00000
  H6 H 0.78598 0.64841 0.98620 1.00000
  H7 H 0.25464 0.47739 0.46286 1.00000
  H8 H 0.74536 0.52261 0.53714 1.00000
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