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PrNi6PH

Alexandria ALEX

Alex-ID: agm007011023 · Space group: Imma (#74)

Basic Information

Formula
PrNi6PH
Alex-ID
agm007011023
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
238.00
ų
Cell a
6.9393
Å
Cell b
6.9393
Å
Cell c
6.9393
Å
α angle
126.67
°
β angle
106.94
°
γ angle
96.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNi6PH
Pr
2.00 · 11.1%
Ni
12.00 · 66.7%
P
2.00 · 11.1%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-99.2285
eV
Raw total energy
-99.2284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

Pr(NiH3)2 Pr2Ni12P5 PrNi5 Ni

Computed at

2024-05-29 10:39:40.037759

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: agm007011023).

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 agm007011023
data_agm007011023
_cell_length_a     6.93931
_cell_length_b     6.93931
_cell_length_c     6.93931
_cell_angle_alpha  126.66800
_cell_angle_beta   106.94335
_cell_angle_gamma  96.39583
_cell_volume       237.99508
_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 0.11233 0.36233 0.75000 1.00000
  Pr2 Pr 0.88767 0.63767 0.25000 1.00000
  Ni1 Ni 0.46727 0.21727 0.25000 1.00000
  Ni2 Ni 0.19435 0.94435 0.25000 1.00000
  Ni3 Ni 0.19234 0.81592 0.78619 1.00000
  Ni4 Ni 0.52973 0.40616 0.71381 1.00000
  Ni5 Ni 0.52973 0.81592 0.12358 1.00000
  Ni6 Ni 0.19234 0.40616 0.37642 1.00000
  Ni7 Ni 0.53273 0.78273 0.75000 1.00000
  Ni8 Ni 0.80565 0.05565 0.75000 1.00000
  Ni9 Ni 0.80766 0.18408 0.21381 1.00000
  Ni10 Ni 0.47027 0.59384 0.28619 1.00000
  Ni11 Ni 0.47027 0.18408 0.87642 1.00000
  Ni12 Ni 0.80766 0.59384 0.62358 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
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