Navigation

HEAS Data Platform · Materials Science Database

Ho2Ni2HPb

Alexandria ALEX

Alex-ID: agm073033154 · Space group: Amm2 (#38)

Basic Information

Formula
Ho2Ni2HPb
Alex-ID
agm073033154
Elements
4
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.38
ų
Cell a
7.4239
Å
Cell b
7.4239
Å
Cell c
3.5219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ni2HPb
Ho
2.00 · 33.3%
Ni
2.00 · 33.3%
H
1.00 · 16.7%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.5233
eV/atom
Corrected total energy
-30.8128
eV
Raw total energy
-30.8128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_870_spg2

Decomposition

HoHPb HoNi3 Ho2Ni2Pb HoH2

Computed at

2024-10-29 02:06:35

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: agm073033154).

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 agm073033154
data_agm073033154
_cell_length_a     7.42391
_cell_length_b     7.42391
_cell_length_c     3.52192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.76828
_cell_volume       106.37653
_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 0.64312 0.35688 0.50000 1.00000
  Ho2 Ho 0.35442 0.64558 0.50000 1.00000
  Ni1 Ni 0.79936 0.20064 0.00000 1.00000
  Ni2 Ni 0.19566 0.80434 0.00000 1.00000
  H1 H 0.80158 0.19842 0.50000 1.00000
  Pb1 Pb 0.00050 0.99950 0.00000 1.00000
Get direct link