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PrNiH3

Alexandria ALEX

Alex-ID: agm002215851 · Space group: Cmcm (#63)

Basic Information

Formula
PrNiH3
Alex-ID
agm002215851
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
107.16
ų
Cell a
3.8318
Å
Cell b
4.7752
Å
Cell c
6.1626
Å
α angle
90.00
°
β angle
108.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNiH3
Pr
2.00 · 20.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.5016
eV/atom
Corrected total energy
-45.5904
eV
Raw total energy
-45.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.1843
Total magnetisation
0.9952
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

PrNi3H PrNiH4 PrH2

Computed at

2018-07-11 11:58:27

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: agm002215851).

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 agm002215851
data_agm002215851
_cell_length_a     3.83177
_cell_length_b     4.77518
_cell_length_c     6.16263
_cell_angle_alpha  90.00000
_cell_angle_beta   108.13672
_cell_angle_gamma  90.00000
_cell_volume       107.15771
_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 0.86551 0.25000 0.73091 1.00000
  Pr2 Pr 0.13449 0.75000 0.26909 1.00000
  Ni1 Ni 0.58092 0.25000 0.15968 1.00000
  Ni2 Ni 0.41908 0.75000 0.84032 1.00000
  H1 H 0.68018 0.01284 0.36050 1.00000
  H2 H 0.31982 0.98716 0.63950 1.00000
  H3 H 0.31982 0.51284 0.63950 1.00000
  H4 H 0.68018 0.48716 0.36050 1.00000
  H5 H 0.07177 0.25000 0.14536 1.00000
  H6 H 0.92823 0.75000 0.85464 1.00000
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