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PaNi2H7

Alexandria ALEX

Alex-ID: agm006200916 · Space group: Cmmm (#65)

Basic Information

Formula
PaNi2H7
Alex-ID
agm006200916
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
68.64
ų
Cell a
5.9740
Å
Cell b
4.3915
Å
Cell c
4.2174
Å
α angle
118.67
°
β angle
45.00
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNi2H7
H
7.00 · 70.0%
Pa
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-46.8552
eV
Raw total energy
-46.8552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.2254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1039_spg65

Decomposition

Pa(NiH3)2 H2

Computed at

2023-11-24 10:42:13

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: agm006200916).

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 agm006200916
data_agm006200916
_cell_length_a     5.97399
_cell_length_b     4.39154
_cell_length_c     4.21738
_cell_angle_alpha  118.67435
_cell_angle_beta   44.99719
_cell_angle_gamma  109.82219
_cell_volume       68.63825
_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 0.14776 0.90475 0.37224 1.00000
  H2 H 0.69871 0.90672 0.82142 1.00000
  H3 H 0.42302 0.40602 0.83752 1.00000
  H4 H 0.14771 0.90649 0.87331 1.00000
  H5 H 0.69875 0.90500 0.32032 1.00000
  H6 H 0.42342 0.40540 0.35614 1.00000
  H7 H 0.92324 0.40579 0.59683 1.00000
  Pa1 Pa 0.92323 0.40574 0.09682 1.00000
  Ni1 Ni 0.42346 0.07858 0.93289 1.00000
  Ni2 Ni 0.42309 0.73291 0.26067 1.00000
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