Navigation

HEAS Data Platform · Materials Science Database

Y4Ni5P2

Alexandria ALEX

Alex-ID: agm005508449 · Space group: Pmmm (#47)

Basic Information

Formula
Y4Ni5P2
Alex-ID
agm005508449
Elements
3
Sites
11
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
194.38
ų
Cell a
3.8158
Å
Cell b
3.9394
Å
Cell c
12.9307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ni5P2
Ni
5.00 · 45.5%
P
2.00 · 18.2%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.6942
eV/atom
Corrected total energy
-73.2279
eV
Raw total energy
-73.2279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.5937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_116_spg25

Decomposition

Y15Ni32 YNiP YNi

Computed at

2023-03-15 11:34:56.639972

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: agm005508449).

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 agm005508449
data_agm005508449
_cell_length_a     3.81582
_cell_length_b     3.93945
_cell_length_c     12.93071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.37708
_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 0.00000 0.99986 0.14443 1.00000
  Ni2 Ni 0.00000 0.99986 0.85557 1.00000
  Ni3 Ni 0.00000 0.00042 0.33154 1.00000
  Ni4 Ni 0.00000 0.00042 0.66846 1.00000
  Ni5 Ni 0.50000 0.99960 0.00000 1.00000
  P1 P 0.00000 0.50044 0.40549 1.00000
  P2 P 0.00000 0.50044 0.59451 1.00000
  Y1 Y 0.50000 0.50018 0.23475 1.00000
  Y2 Y 0.50000 0.50018 0.76525 1.00000
  Y3 Y 0.50000 0.00044 0.50000 1.00000
  Y4 Y 0.00000 0.49967 0.00000 1.00000
Get direct link