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Nd(CuP)3

Alexandria ALEX

Alex-ID: agm005402702 · Space group: Pm-3n (#223)

Basic Information

Formula
Nd(CuP)3
Alex-ID
agm005402702
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
252.91
ų
Cell a
6.3240
Å
Cell b
6.3240
Å
Cell c
6.3240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(CuP)3
P
6.00 · 42.9%
Nd
2.00 · 14.3%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-0.2537
eV/atom
Corrected total energy
-70.5154
eV
Raw total energy
-70.5154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Nd(Cu2P)2 NdCuP2 CuP2

Computed at

2022-10-05 22:35:20

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: agm005402702).

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 agm005402702
data_agm005402702
_cell_length_a     6.32396
_cell_length_b     6.32396
_cell_length_c     6.32396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.91038
_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
  P1 P 0.25000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.25000 1.00000
  P3 P 0.50000 0.75000 0.00000 1.00000
  P4 P 0.75000 0.00000 0.50000 1.00000
  P5 P 0.00000 0.50000 0.75000 1.00000
  P6 P 0.50000 0.25000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.25000 0.50000 1.00000
  Cu2 Cu 0.00000 0.75000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.75000 1.00000
  Cu4 Cu 0.75000 0.50000 0.00000 1.00000
  Cu5 Cu 0.50000 0.00000 0.25000 1.00000
  Cu6 Cu 0.25000 0.50000 0.00000 1.00000
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