Navigation

HEAS Data Platform · Materials Science Database

NdDy4P5

Alexandria ALEX

Alex-ID: agm015643203 · Space group: R-3m (#166)

Basic Information

Formula
NdDy4P5
Alex-ID
agm015643203
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.15
ų
Cell a
16.6035
Å
Cell b
16.6035
Å
Cell c
16.6035
Å
α angle
14.00
°
β angle
14.00
°
γ angle
14.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4P5
Nd
1.00 · 10.0%
Dy
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.5888
eV/atom
Corrected total energy
-66.1248
eV
Raw total energy
-66.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1629
eV
DOS at Fermi level
1.1027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_528_spg12

Decomposition

DyP NdP

Computed at

2025-02-22 00:30:47

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: agm015643203).

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 agm015643203
data_agm015643203
_cell_length_a     16.60350
_cell_length_b     16.60350
_cell_length_c     16.60350
_cell_angle_alpha  13.99987
_cell_angle_beta   13.99987
_cell_angle_gamma  13.99987
_cell_volume       233.14547
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.09858 0.09858 0.09858 1.00000
  Dy2 Dy 0.69955 0.69955 0.69955 1.00000
  Dy3 Dy 0.30045 0.30045 0.30045 1.00000
  Dy4 Dy 0.90142 0.90142 0.90142 1.00000
  P1 P 0.60097 0.60097 0.60097 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.39903 0.39903 0.39903 1.00000
  P4 P 0.20208 0.20208 0.20208 1.00000
  P5 P 0.79792 0.79792 0.79792 1.00000
Get direct link