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Dy2CuNi4P3

Alexandria ALEX

Alex-ID: agm004528451 · Space group: P-4m2 (#115)

Basic Information

Formula
Dy2CuNi4P3
Alex-ID
agm004528451
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
143.19
ų
Cell a
3.9231
Å
Cell b
3.9231
Å
Cell c
9.3036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CuNi4P3
Dy
2.00 · 20.0%
Cu
1.00 · 10.0%
Ni
4.00 · 40.0%
P
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.8800
eV/atom
Corrected total energy
-61.5322
eV
Raw total energy
-61.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.8967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Dy7Ni17P12 DyNiP Cu

Computed at

2022-06-21 19:48:11.435253

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: agm004528451).

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 agm004528451
data_agm004528451
_cell_length_a     3.92305
_cell_length_b     3.92305
_cell_length_c     9.30358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.18549
_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
  Dy1 Dy 0.50000 0.00000 0.24786 1.00000
  Dy2 Dy 0.00000 0.50000 0.75214 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.62954 1.00000
  Ni4 Ni 0.00000 0.50000 0.37046 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.86679 1.00000
  P3 P 0.00000 0.50000 0.13321 1.00000
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