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HEAS Data Platform · Materials Science Database

PmNi2H7

Alexandria ALEX

Alex-ID: agm006200880 · Space group: P1 (#1)

Basic Information

Formula
PmNi2H7
Alex-ID
agm006200880
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.21
ų
Cell a
4.4353
Å
Cell b
6.2168
Å
Cell c
4.3296
Å
α angle
133.68
°
β angle
61.98
°
γ angle
109.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNi2H7
H
7.00 · 70.0%
Pm
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-42.6663
eV
Raw total energy
-42.6663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1842
eV
DOS at Fermi level
0.2100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_523_spg12

Decomposition

Pm(NiH3)2 H2

Computed at

2023-11-24 10:47:42

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: agm006200880).

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 agm006200880
data_agm006200880
_cell_length_a     4.43535
_cell_length_b     6.21685
_cell_length_c     4.32963
_cell_angle_alpha  133.67679
_cell_angle_beta   61.98334
_cell_angle_gamma  109.83499
_cell_volume       76.20507
_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
  H1 H 0.94333 0.91861 0.30579 1.00000
  H2 H 0.97210 0.88271 0.79914 1.00000
  H3 H 0.40809 0.65003 0.80084 1.00000
  H4 H 0.35474 0.25653 0.09659 1.00000
  H5 H 0.42461 0.69018 0.37821 1.00000
  H6 H 0.47661 0.08598 0.29827 1.00000
  H7 H 0.76501 0.46074 0.71490 1.00000
  Pm1 Pm 0.93938 0.38147 0.05139 1.00000
  Ni1 Ni 0.29341 0.93712 0.93727 1.00000
  Ni2 Ni 0.65511 0.79403 0.08577 1.00000
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