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GdNiP

Alexandria ALEX

Alex-ID: agm002350488 · Space group: P2_13 (#198)

Basic Information

Formula
GdNiP
Alex-ID
agm002350488
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
215.50
ų
Cell a
5.9954
Å
Cell b
5.9954
Å
Cell c
5.9954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdNiP
Ni
4.00 · 33.3%
Gd
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-1.0998
eV/atom
Corrected total energy
-114.2963
eV
Raw total energy
-114.2963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
3.7485
Total magnetisation
28.0526
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

GdNiP

Computed at

2019-03-01 09:46:33

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: agm002350488).

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 agm002350488
data_agm002350488
_cell_length_a     5.99538
_cell_length_b     5.99538
_cell_length_c     5.99538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.50177
_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
  Ni1 Ni 0.58977 0.91023 0.08977 1.00000
  Ni2 Ni 0.08977 0.58977 0.91023 1.00000
  Ni3 Ni 0.41023 0.41023 0.41023 1.00000
  Ni4 Ni 0.91023 0.08977 0.58977 1.00000
  Gd1 Gd 0.59014 0.40986 0.90986 1.00000
  Gd2 Gd 0.40986 0.90986 0.59014 1.00000
  Gd3 Gd 0.09014 0.09014 0.09014 1.00000
  Gd4 Gd 0.90986 0.59014 0.40986 1.00000
  P1 P 0.18505 0.31495 0.68505 1.00000
  P2 P 0.68505 0.18505 0.31495 1.00000
  P3 P 0.31495 0.68505 0.18505 1.00000
  P4 P 0.81495 0.81495 0.81495 1.00000
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