Navigation

HEAS Data Platform · Materials Science Database

Pr5NdY12

Alexandria ALEX

Alex-ID: agm063440686 · Space group: C2/m (#12)

Basic Information

Formula
Pr5NdY12
Alex-ID
agm063440686
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
602.38
ų
Cell a
6.3142
Å
Cell b
6.3142
Å
Cell c
17.5731
Å
α angle
86.57
°
β angle
93.43
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5NdY12
Pr
5.00 · 27.8%
Nd
1.00 · 5.6%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0075
eV/atom
Corrected total energy
-106.3831
eV
Raw total energy
-106.3831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
25.5191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Pr2NdY6 PrY2

Computed at

2024-12-30 06:03:22

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: agm063440686).

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 agm063440686
data_agm063440686
_cell_length_a     6.31425
_cell_length_b     6.31425
_cell_length_c     17.57313
_cell_angle_alpha  86.57291
_cell_angle_beta   93.42709
_cell_angle_gamma  59.99424
_cell_volume       602.38033
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16668 0.16668 0.00000 1.00000
  Pr3 Pr 0.83332 0.83332 0.00000 1.00000
  Pr4 Pr 0.66665 0.66665 0.50000 1.00000
  Pr5 Pr 0.33335 0.33335 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.11093 0.88907 0.83145 1.00000
  Y2 Y 0.88907 0.11093 0.16855 1.00000
  Y3 Y 0.38949 0.61051 0.66818 1.00000
  Y4 Y 0.61051 0.38949 0.33182 1.00000
  Y5 Y 0.05639 0.27672 0.66819 1.00000
  Y6 Y 0.27672 0.05639 0.33181 1.00000
  Y7 Y 0.72328 0.94361 0.66819 1.00000
  Y8 Y 0.94361 0.72328 0.33181 1.00000
  Y9 Y 0.22249 0.44419 0.16855 1.00000
  Y10 Y 0.55581 0.77751 0.16855 1.00000
  Y11 Y 0.44419 0.22249 0.83145 1.00000
  Y12 Y 0.77751 0.55581 0.83145 1.00000
Get direct link