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PrNd3Y2

Alexandria ALEX

Alex-ID: agm017428601 · Space group: C2/m (#12)

Basic Information

Formula
PrNd3Y2
Alex-ID
agm017428601
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.59
ų
Cell a
9.6619
Å
Cell b
9.6619
Å
Cell c
10.3326
Å
α angle
57.64
°
β angle
122.36
°
γ angle
148.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Y2
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-63.8530
eV
Raw total energy
-63.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
17.0540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5113_spg12

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2025-04-15 10:49:47

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: agm017428601).

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 agm017428601
data_agm017428601
_cell_length_a     9.66188
_cell_length_b     9.66188
_cell_length_c     10.33263
_cell_angle_alpha  57.63897
_cell_angle_beta   122.36103
_cell_angle_gamma  148.95814
_cell_volume       413.58864
_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 0.58348 0.41652 0.45766 1.00000
  Pr2 Pr 0.41652 0.58348 0.54234 1.00000
  Nd1 Nd 0.91588 0.08412 0.28926 1.00000
  Nd2 Nd 0.08412 0.91588 0.71074 1.00000
  Nd3 Nd 0.41655 0.58345 0.04034 1.00000
  Nd4 Nd 0.58345 0.41655 0.95966 1.00000
  Nd5 Nd 0.25064 0.74936 0.62681 1.00000
  Nd6 Nd 0.74936 0.25064 0.37319 1.00000
  Y1 Y 0.08350 0.91650 0.20672 1.00000
  Y2 Y 0.91650 0.08350 0.79328 1.00000
  Y3 Y 0.24978 0.75022 0.12362 1.00000
  Y4 Y 0.75022 0.24978 0.87638 1.00000
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