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Ho(Ni3P2)2

Alexandria ALEX

Alex-ID: agm003663230 · Space group: P-6m2 (#187)

Basic Information

Formula
Ho(Ni3P2)2
Alex-ID
agm003663230
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
136.46
ų
Cell a
3.6108
Å
Cell b
6.6060
Å
Cell c
6.6060
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Ni3P2)2
Ho
1.00 · 9.1%
Ni
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.6890
eV/atom
Corrected total energy
-68.5004
eV
Raw total energy
-68.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Ni5P4 Ho2Ni12P7 Ho(NiP)2

Computed at

2022-04-08 12:31:26.110941

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: agm003663230).

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 agm003663230
data_agm003663230
_cell_length_a     3.61082
_cell_length_b     6.60603
_cell_length_c     6.60603
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.46376
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.53633 0.07266 1.00000
  Ni2 Ni 0.50000 0.59537 0.79769 1.00000
  Ni3 Ni 0.00000 0.53633 0.46367 1.00000
  Ni4 Ni 0.00000 0.92734 0.46367 1.00000
  Ni5 Ni 0.50000 0.20231 0.79769 1.00000
  Ni6 Ni 0.50000 0.20231 0.40463 1.00000
  P1 P 0.50000 0.81089 0.62178 1.00000
  P2 P 0.50000 0.37822 0.18911 1.00000
  P3 P 0.50000 0.81089 0.18911 1.00000
  P4 P 0.00000 0.33333 0.66667 1.00000
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