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Pr2(NdY2)3

Alexandria ALEX

Alex-ID: agm005587464 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(NdY2)3
Alex-ID
agm005587464
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.47
ų
Cell a
6.2329
Å
Cell b
6.2420
Å
Cell c
11.7991
Å
α angle
84.93
°
β angle
79.81
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(NdY2)3
Pr
2.00 · 18.2%
Nd
3.00 · 27.3%
Y
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
0.1811
eV/atom
Corrected total energy
-60.6716
eV
Raw total energy
-60.6716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1736
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Pr(NdY3)2 PrNd3Y4 Pr3Nd3Y2

Computed at

2023-06-13 02:26:50.984274

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: agm005587464).

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 agm005587464
data_agm005587464
_cell_length_a     6.23289
_cell_length_b     6.24205
_cell_length_c     11.79913
_cell_angle_alpha  84.93173
_cell_angle_beta   79.80815
_cell_angle_gamma  60.04850
_cell_volume       391.47316
_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 0.16668 0.66665 0.50000 1.00000
  Pr2 Pr 0.83332 0.33335 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33583 0.32834 1.00000 1.00000
  Nd3 Nd 0.66417 0.67166 0.00000 1.00000
  Y1 Y 0.41670 0.66739 0.74972 1.00000
  Y2 Y 0.74916 0.00000 0.75007 1.00000
  Y3 Y 0.08409 0.33261 0.74972 1.00000
  Y4 Y 0.25084 1.00000 0.24993 1.00000
  Y5 Y 0.58330 0.33261 0.25028 1.00000
  Y6 Y 0.91591 0.66739 0.25028 1.00000
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