Navigation

HEAS Data Platform · Materials Science Database

NaPrY

Alexandria ALEX

Alex-ID: agm005658917 · Space group: P6/mmm (#191)

Basic Information

Formula
NaPrY
Alex-ID
agm005658917
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
205.72
ų
Cell a
5.7324
Å
Cell b
5.7322
Å
Cell c
7.2295
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPrY
Na
2.00 · 33.3%
Pr
2.00 · 33.3%
Y
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-24.1431
eV
Raw total energy
-24.1431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

PrY2 Na Pr

Computed at

2023-06-17 21:43:18.376959

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: agm005658917).

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 agm005658917
data_agm005658917
_cell_length_a     5.73238
_cell_length_b     5.73224
_cell_length_c     7.22950
_cell_angle_alpha  89.99979
_cell_angle_beta   89.99456
_cell_angle_gamma  59.99662
_cell_volume       205.72340
_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
  Na1 Na 0.62874 0.97847 0.79097 1.00000
  Na2 Na 0.96221 0.31167 0.79075 1.00000
  Pr1 Pr 0.29532 0.64534 0.52511 1.00000
  Pr2 Pr 0.29544 0.64530 0.05637 1.00000
  Y1 Y 0.62871 0.97878 0.29085 1.00000
  Y2 Y 0.96205 0.31210 0.29065 1.00000
Get direct link