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Nd6Cu8P

Alexandria ALEX

Alex-ID: agm072631003 · Space group: P1 (#1)

Basic Information

Formula
Nd6Cu8P
Alex-ID
agm072631003
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.40
ų
Cell a
5.5886
Å
Cell b
7.5671
Å
Cell c
7.7769
Å
α angle
88.57
°
β angle
88.57
°
γ angle
87.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Cu8P
Nd
6.00 · 40.0%
Cu
8.00 · 53.3%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.2206
eV/atom
Corrected total energy
-70.6323
eV
Raw total energy
-70.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_696_spg1

Decomposition

Nd6P5 NdCu NdCu2

Computed at

2024-10-07 04:00:55.890439

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: agm072631003).

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 agm072631003
data_agm072631003
_cell_length_a     5.58857
_cell_length_b     7.56712
_cell_length_c     7.77687
_cell_angle_alpha  88.56508
_cell_angle_beta   88.56685
_cell_angle_gamma  87.61901
_cell_volume       328.39723
_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 0.37409 0.19989 0.41243 1.00000
  Nd2 Nd 0.70596 0.19712 0.90465 1.00000
  Nd3 Nd 0.15822 0.53178 0.75832 1.00000
  Nd4 Nd 0.63644 0.83283 0.61293 1.00000
  Nd5 Nd 0.34979 0.85346 0.09593 1.00000
  Nd6 Nd 0.87071 0.52516 0.25138 1.00000
  Cu1 Cu 0.14035 0.98078 0.75157 1.00000
  Cu2 Cu 0.82163 0.98348 0.24864 1.00000
  Cu3 Cu 0.65437 0.58014 0.90093 1.00000
  Cu4 Cu 0.36771 0.58540 0.39593 1.00000
  Cu5 Cu 0.88569 0.16071 0.52185 1.00000
  Cu6 Cu 0.37056 0.44066 0.10830 1.00000
  Cu7 Cu 0.67200 0.44313 0.60686 1.00000
  Cu8 Cu 0.12073 0.85437 0.45956 1.00000
  P1 P 0.87176 0.83110 0.97073 1.00000
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