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Pr3(NdY)2

Alexandria ALEX

Alex-ID: agm009697696 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr3(NdY)2
Alex-ID
agm009697696
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.68
ų
Cell a
6.3457
Å
Cell b
6.3457
Å
Cell c
8.1791
Å
α angle
82.57
°
β angle
82.57
°
γ angle
48.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdY)2
Pr
3.00 · 42.9%
Nd
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-36.6988
eV
Raw total energy
-36.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Pr3NdY4 Pr3Nd3Y2 Pr

Computed at

2024-05-10 19:21:55.394146

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: agm009697696).

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 agm009697696
data_agm009697696
_cell_length_a     6.34575
_cell_length_b     6.34575
_cell_length_c     8.17912
_cell_angle_alpha  82.56966
_cell_angle_beta   82.56966
_cell_angle_gamma  48.36743
_cell_volume       243.68489
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.71391 0.71391 0.85500 1.00000
  Pr3 Pr 0.28609 0.28609 0.14500 1.00000
  Nd1 Nd 0.57134 0.57134 0.28828 1.00000
  Nd2 Nd 0.42866 0.42866 0.71172 1.00000
  Y1 Y 0.85714 0.85714 0.43041 1.00000
  Y2 Y 0.14286 0.14286 0.56959 1.00000
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