Navigation

HEAS Data Platform · Materials Science Database

PmNiH6

Alexandria ALEX

Alex-ID: agm090248088 · Space group: Pm (#6)

Basic Information

Formula
PmNiH6
Alex-ID
agm090248088
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
66.07
ų
Cell a
3.6715
Å
Cell b
4.3157
Å
Cell c
4.7389
Å
α angle
61.63
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNiH6
Pm
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.2779
eV/atom
Corrected total energy
-32.1962
eV
Raw total energy
-32.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.3271
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC6_1980_spg119

Decomposition

PmH3 Pm(NiH3)2 H2

Computed at

2025-06-26 10:09:08

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: agm090248088).

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 agm090248088
data_agm090248088
_cell_length_a     3.67149
_cell_length_b     4.31571
_cell_length_c     4.73894
_cell_angle_alpha  61.62736
_cell_angle_beta   89.97673
_cell_angle_gamma  89.97526
_cell_volume       66.06876
_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
  Pm1 Pm 0.56244 0.45987 0.19979 1.00000
  Ni1 Ni 0.06246 0.16415 0.78952 1.00000
  H1 H 0.06243 0.52849 0.50716 1.00000
  H2 H 0.06297 0.01843 0.55910 1.00000
  H3 H 0.06248 0.34760 0.99899 1.00000
  H4 H 0.56242 0.15964 0.79280 1.00000
  H5 H 0.56264 0.85603 0.39552 1.00000
  H6 H 0.06216 0.79912 0.09046 1.00000
Get direct link