Navigation

HEAS Data Platform · Materials Science Database

PmNi(H3Au)2

Alexandria ALEX

Alex-ID: agm007690397 · Space group: R-3m (#166)

Basic Information

Formula
PmNi(H3Au)2
Alex-ID
agm007690397
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.57
ų
Cell a
5.7757
Å
Cell b
5.7757
Å
Cell c
5.7757
Å
α angle
48.64
°
β angle
48.64
°
γ angle
48.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNi(H3Au)2
Pm
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-38.1599
eV
Raw total energy
-38.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pm(NiH3)2 PmAu3 H6Au

Computed at

2024-02-09 00:43:08

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: agm007690397).

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 agm007690397
data_agm007690397
_cell_length_a     5.77570
_cell_length_b     5.77570
_cell_length_c     5.77570
_cell_angle_alpha  48.63695
_cell_angle_beta   48.63695
_cell_angle_gamma  48.63695
_cell_volume       99.57087
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.84939 0.45751 0.45751 1.00000
  H2 H 0.45751 0.45751 0.84939 1.00000
  H3 H 0.54249 0.15061 0.54249 1.00000
  H4 H 0.15061 0.54249 0.54249 1.00000
  H5 H 0.54249 0.54249 0.15061 1.00000
  H6 H 0.45751 0.84939 0.45751 1.00000
  Au1 Au 0.21708 0.21708 0.21708 1.00000
  Au2 Au 0.78292 0.78292 0.78292 1.00000
Get direct link