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HoCuNiH6

Alexandria ALEX

Alex-ID: agm007023973 · Space group: Imma (#74)

Basic Information

Formula
HoCuNiH6
Alex-ID
agm007023973
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
140.36
ų
Cell a
5.7894
Å
Cell b
5.7894
Å
Cell c
5.7894
Å
α angle
118.37
°
β angle
118.41
°
γ angle
92.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCuNiH6
Ho
2.00 · 11.1%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-71.4579
eV
Raw total energy
-71.4579
eV

Electronic Structure

Indirect band gap
0.0556
eV
Direct band gap
0.3939
eV
DOS at Fermi level
1.8849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

Ho(NiH3)2 HoH3 HoH11 Cu

Computed at

2024-10-22 00:56:44.319237

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: agm007023973).

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 agm007023973
data_agm007023973
_cell_length_a     5.78936
_cell_length_b     5.78936
_cell_length_c     5.78936
_cell_angle_alpha  118.37005
_cell_angle_beta   118.41470
_cell_angle_gamma  92.80780
_cell_volume       140.35866
_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 0.15465 0.40465 0.75000 1.00000
  Ho2 Ho 0.84535 0.59535 0.25000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.42310 0.17310 0.25000 1.00000
  H2 H 0.12801 0.87801 0.25000 1.00000
  H3 H 0.17435 0.80379 0.76616 1.00000
  H4 H 0.53763 0.40819 0.73384 1.00000
  H5 H 0.53763 0.80379 0.12944 1.00000
  H6 H 0.17435 0.40819 0.37056 1.00000
  H7 H 0.57690 0.82690 0.75000 1.00000
  H8 H 0.87199 0.12199 0.75000 1.00000
  H9 H 0.82565 0.19621 0.23384 1.00000
  H10 H 0.46237 0.59181 0.26616 1.00000
  H11 H 0.46237 0.19621 0.87056 1.00000
  H12 H 0.82565 0.59181 0.62944 1.00000
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