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PrNiH4

Alexandria ALEX

Alex-ID: agm002280293 · Space group: P2_1/m (#11)

Basic Information

Formula
PrNiH4
Alex-ID
agm002280293
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
111.55
ų
Cell a
3.9233
Å
Cell b
4.8102
Å
Cell c
6.2476
Å
α angle
90.00
°
β angle
108.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNiH4
Pr
2.00 · 16.7%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5510
eV/atom
Corrected total energy
-53.6655
eV
Raw total energy
-53.6655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

PrNiH4

Computed at

2019-01-04 17:57:20

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: agm002280293).

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 agm002280293
data_agm002280293
_cell_length_a     3.92332
_cell_length_b     4.81021
_cell_length_c     6.24756
_cell_angle_alpha  90.00001
_cell_angle_beta   108.88863
_cell_angle_gamma  90.00000
_cell_volume       111.55478
_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
  Pr1 Pr 0.13108 0.29150 0.26403 1.00000
  Pr2 Pr 0.86892 0.79150 0.73597 1.00000
  Ni1 Ni 0.43814 0.29151 0.81291 1.00000
  Ni2 Ni 0.56186 0.79151 0.18709 1.00000
  H1 H 0.30914 0.04821 0.62229 1.00000
  H2 H 0.69086 0.54821 0.37771 1.00000
  H3 H 0.30916 0.53477 0.62231 1.00000
  H4 H 0.69085 0.03477 0.37769 1.00000
  H5 H 0.11514 0.79150 0.16687 1.00000
  H6 H 0.88486 0.29150 0.83312 1.00000
  H7 H 0.50001 0.04151 0.00003 1.00000
  H8 H 0.49999 0.54151 0.99997 1.00000
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