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Pr2Nd2Y3

Alexandria ALEX

Alex-ID: agm010077113 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Nd2Y3
Alex-ID
agm010077113
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.40
ų
Cell a
6.2962
Å
Cell b
6.2962
Å
Cell c
8.1457
Å
α angle
82.60
°
β angle
82.60
°
γ angle
48.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Y3
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-38.3805
eV
Raw total energy
-38.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_288_spg12

Decomposition

Pr(NdY3)2 Pr2NdY6 Pr3Nd3Y2

Computed at

2024-05-17 05:53:47.909881

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: agm010077113).

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 agm010077113
data_agm010077113
_cell_length_a     6.29615
_cell_length_b     6.29615
_cell_length_c     8.14567
_cell_angle_alpha  82.59932
_cell_angle_beta   82.59932
_cell_angle_gamma  48.49652
_cell_volume       239.40452
_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 0.71450 0.71450 0.85622 1.00000
  Pr2 Pr 0.28550 0.28550 0.14378 1.00000
  Nd1 Nd 0.57083 0.57083 0.28748 1.00000
  Nd2 Nd 0.42917 0.42917 0.71252 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.85698 0.85698 0.42847 1.00000
  Y3 Y 0.14302 0.14302 0.57153 1.00000
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