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PrNi3H

Alexandria ALEX

Alex-ID: agm007402824 · Space group: Pmma (#51)

Basic Information

Formula
PrNi3H
Alex-ID
agm007402824
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
132.23
ų
Cell a
3.9792
Å
Cell b
4.9384
Å
Cell c
6.7289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNi3H
Pr
2.00 · 20.0%
Ni
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3870
eV/atom
Corrected total energy
-54.6205
eV
Raw total energy
-54.6205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
6.1470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_439_spg36

Decomposition

PrNi3H

Computed at

2024-11-01 21:50:32.018979

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: agm007402824).

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 agm007402824
data_agm007402824
_cell_length_a     3.97921
_cell_length_b     4.93837
_cell_length_c     6.72886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.22763
_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 0.00000 0.25000 0.18974 1.00000
  Pr2 Pr 0.00000 0.75000 0.81026 1.00000
  Ni1 Ni 0.00000 0.75000 0.39695 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.75000 0.17630 1.00000
  Ni4 Ni 0.50000 0.25000 0.82370 1.00000
  Ni5 Ni 0.00000 0.25000 0.60305 1.00000
  Ni6 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
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