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Nd3Pa

Alexandria ALEX

Alex-ID: agm005264652 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd3Pa
Alex-ID
agm005264652
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
258.76
ų
Cell a
7.1468
Å
Cell b
7.1468
Å
Cell c
5.8498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pa
Nd
6.00 · 75.0%
Pa
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3044
eV/atom
Formation energy
0.3044
eV/atom
Corrected total energy
-45.1965
eV
Raw total energy
-45.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
13.0890
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Pa Nd

Computed at

2023-04-21 01:40:10.445728

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: agm005264652).

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 agm005264652
data_agm005264652
_cell_length_a     7.14678
_cell_length_b     7.14678
_cell_length_c     5.84982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.75861
_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 0.82990 0.17010 0.75000 1.00000
  Nd2 Nd 0.34019 0.17010 0.75000 1.00000
  Nd3 Nd 0.82990 0.65981 0.75000 1.00000
  Nd4 Nd 0.17010 0.82990 0.25000 1.00000
  Nd5 Nd 0.65981 0.82990 0.25000 1.00000
  Nd6 Nd 0.17010 0.34019 0.25000 1.00000
  Pa1 Pa 0.66667 0.33333 0.25000 1.00000
  Pa2 Pa 0.33333 0.66667 0.75000 1.00000
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