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Pr2Nd3Y2

Alexandria ALEX

Alex-ID: agm010091791 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Nd3Y2
Alex-ID
agm010091791
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.67
ų
Cell a
6.3333
Å
Cell b
6.3333
Å
Cell c
8.1722
Å
α angle
82.61
°
β angle
82.61
°
γ angle
48.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Y2
Pr
2.00 · 28.6%
Nd
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-36.6896
eV
Raw total energy
-36.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2024-05-10 19:19:02.992237

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: agm010091791).

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 agm010091791
data_agm010091791
_cell_length_a     6.33333
_cell_length_b     6.33333
_cell_length_c     8.17217
_cell_angle_alpha  82.60613
_cell_angle_beta   82.60613
_cell_angle_gamma  48.39846
_cell_volume       242.66623
_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 0.57115 0.57115 0.78651 1.00000
  Pr2 Pr 0.42885 0.42885 0.21349 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.71415 0.71415 0.35557 1.00000
  Nd3 Nd 0.28585 0.28585 0.64443 1.00000
  Y1 Y 0.85676 0.85676 0.92993 1.00000
  Y2 Y 0.14324 0.14324 0.07007 1.00000
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