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HoCd2NiH8

Alexandria ALEX

Alex-ID: agm007751107 · Space group: R-3 (#148)

Basic Information

Formula
HoCd2NiH8
Alex-ID
agm007751107
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
109.97
ų
Cell a
6.9387
Å
Cell b
6.9387
Å
Cell c
6.9387
Å
α angle
37.30
°
β angle
37.30
°
γ angle
37.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCd2NiH8
Ho
1.00 · 8.3%
Cd
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3410
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-37.7242
eV
Raw total energy
-37.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6791
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_191_spg1

Decomposition

HoH3 Ho(NiH3)2 CdH4 Cd

Computed at

2024-08-14 09:12:16.584595

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: agm007751107).

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 agm007751107
data_agm007751107
_cell_length_a     6.93869
_cell_length_b     6.93869
_cell_length_c     6.93869
_cell_angle_alpha  37.29759
_cell_angle_beta   37.29759
_cell_angle_gamma  37.29759
_cell_volume       109.96697
_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 0.50000 0.50000 1.00000
  Cd1 Cd 0.27287 0.27287 0.27287 1.00000
  Cd2 Cd 0.72713 0.72713 0.72713 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17066 0.17066 0.17066 1.00000
  H2 H 0.81539 0.26946 0.73561 1.00000
  H3 H 0.82934 0.82934 0.82934 1.00000
  H4 H 0.26946 0.73561 0.81539 1.00000
  H5 H 0.73054 0.26439 0.18461 1.00000
  H6 H 0.73561 0.81539 0.26946 1.00000
  H7 H 0.26439 0.18461 0.73054 1.00000
  H8 H 0.18461 0.73054 0.26439 1.00000
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