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Nd3Y2PaP6

Alexandria ALEX

Alex-ID: agm047291248 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Y2PaP6
Alex-ID
agm047291248
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.48
ų
Cell a
7.0489
Å
Cell b
7.0489
Å
Cell c
7.0807
Å
α angle
80.47
°
β angle
99.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y2PaP6
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.5510
eV/atom
Corrected total energy
-87.8129
eV
Raw total energy
-87.8129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.6504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Y5PaP6 Nd5PaP6

Computed at

2025-01-19 03:33:15

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: agm047291248).

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 agm047291248
data_agm047291248
_cell_length_a     7.04886
_cell_length_b     7.04886
_cell_length_c     7.08067
_cell_angle_alpha  80.46563
_cell_angle_beta   99.53437
_cell_angle_gamma  60.00292
_cell_volume       287.48457
_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 0.16836 0.16836 0.00000 1.00000
  Nd2 Nd 0.83164 0.83164 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.33373 0.33373 0.50000 1.00000
  Y2 Y 0.66627 0.66627 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  P1 P 0.40547 0.92115 0.73697 1.00000
  P2 P 0.24725 0.75275 0.26331 1.00000
  P3 P 0.59453 0.07885 0.26303 1.00000
  P4 P 0.07885 0.59453 0.73697 1.00000
  P5 P 0.75275 0.24725 0.73669 1.00000
  P6 P 0.92115 0.40547 0.26303 1.00000
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