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Nd4Y3PaP8

Alexandria ALEX

Alex-ID: agm064780968 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4Y3PaP8
Alex-ID
agm064780968
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
383.89
ų
Cell a
8.1675
Å
Cell b
8.1675
Å
Cell c
8.1675
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y3PaP8
Nd
4.00 · 25.0%
Y
3.00 · 18.8%
Pa
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.5559
eV/atom
Corrected total energy
-116.1510
eV
Raw total energy
-116.1510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y5PaP6 Nd5PaP6 YP

Computed at

2025-03-07 06:43:56

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: agm064780968).

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 agm064780968
data_agm064780968
_cell_length_a     8.16751
_cell_length_b     8.16751
_cell_length_c     8.16751
_cell_angle_alpha  59.84369
_cell_angle_beta   59.84369
_cell_angle_gamma  59.84369
_cell_volume       383.89393
_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
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75106 0.24275 0.24275 1.00000
  P2 P 0.24275 0.75106 0.24275 1.00000
  P3 P 0.25310 0.25310 0.25310 1.00000
  P4 P 0.24275 0.24275 0.75106 1.00000
  P5 P 0.75725 0.75725 0.24894 1.00000
  P6 P 0.74690 0.74690 0.74690 1.00000
  P7 P 0.75725 0.24894 0.75725 1.00000
  P8 P 0.24894 0.75725 0.75725 1.00000
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