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Pr2Nd3Y

Alexandria ALEX

Alex-ID: agm024242786 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Nd3Y
Alex-ID
agm024242786
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
420.98
ų
Cell a
9.7621
Å
Cell b
9.7621
Å
Cell c
11.9274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Y
Pr
4.00 · 33.3%
Nd
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-60.6809
eV
Raw total energy
-60.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
15.7454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

PrNd2 Pr3Nd3Y2 Nd

Computed at

2024-12-24 02:27:57

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: agm024242786).

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 agm024242786
data_agm024242786
_cell_length_a     9.76208
_cell_length_b     9.76208
_cell_length_c     11.92739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.26195
_cell_volume       420.97731
_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 0.22148 0.77852 0.75000 1.00000
  Pr2 Pr 0.77852 0.22148 0.25000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33382 0.66618 0.49995 1.00000
  Nd2 Nd 0.66618 0.33382 0.50005 1.00000
  Nd3 Nd 0.66618 0.33382 0.99995 1.00000
  Nd4 Nd 0.33382 0.66618 0.00005 1.00000
  Nd5 Nd 0.89031 0.10969 0.75000 1.00000
  Nd6 Nd 0.10969 0.89031 0.25000 1.00000
  Y1 Y 0.55539 0.44461 0.75000 1.00000
  Y2 Y 0.44461 0.55539 0.25000 1.00000
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