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Pr2Nd5Y2

Alexandria ALEX

Alex-ID: agm009347526 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd5Y2
Alex-ID
agm009347526
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.56
ų
Cell a
6.3446
Å
Cell b
6.3446
Å
Cell c
10.9903
Å
α angle
73.33
°
β angle
73.33
°
γ angle
48.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Y2
Pr
2.00 · 22.2%
Nd
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-46.2061
eV
Raw total energy
-46.2061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2024-05-10 19:21:10.013105

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: agm009347526).

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 agm009347526
data_agm009347526
_cell_length_a     6.34456
_cell_length_b     6.34456
_cell_length_c     10.99026
_cell_angle_alpha  73.33061
_cell_angle_beta   73.33061
_cell_angle_gamma  48.29818
_cell_volume       313.55563
_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 0.66544 0.66544 0.11324 1.00000
  Pr2 Pr 0.33456 0.33456 0.88676 1.00000
  Nd1 Nd 0.66859 0.66859 0.77484 1.00000
  Nd2 Nd 0.33141 0.33141 0.22516 1.00000
  Nd3 Nd 0.00182 0.00182 0.66473 1.00000
  Nd4 Nd 0.99818 0.99818 0.33527 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66571 0.66571 0.44620 1.00000
  Y2 Y 0.33429 0.33429 0.55380 1.00000
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