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PrNd6Y3Er2

Alexandria ALEX

Alex-ID: agm004632030 · Space group: C2/m (#12)

Basic Information

Formula
PrNd6Y3Er2
Alex-ID
agm004632030
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.00
ų
Cell a
6.2991
Å
Cell b
6.2991
Å
Cell c
11.9417
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd6Y3Er2
Pr
1.00 · 8.3%
Nd
6.00 · 50.0%
Y
3.00 · 25.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-61.7603
eV
Raw total energy
-61.7603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
14.7005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PrNd3Y4 NdYEr Pr3Nd3Y2 Nd

Computed at

2022-06-30 18:50:16.878019

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: agm004632030).

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 agm004632030
data_agm004632030
_cell_length_a     6.29912
_cell_length_b     6.29912
_cell_length_c     11.94166
_cell_angle_alpha  95.03223
_cell_angle_beta   95.03223
_cell_angle_gamma  119.99710
_cell_volume       403.99899
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.91616 0.58171 0.74979 1.00000
  Nd2 Nd 0.74949 0.74949 0.25010 1.00000
  Nd3 Nd 0.08384 0.41829 0.25021 1.00000
  Nd4 Nd 0.58171 0.91616 0.74979 1.00000
  Nd5 Nd 0.25051 0.25051 0.74990 1.00000
  Nd6 Nd 0.41829 0.08384 0.25021 1.00000
  Y1 Y 0.16690 0.83310 0.50000 1.00000
  Y2 Y 0.83310 0.16690 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33345 0.66655 0.00000 1.00000
  Er2 Er 0.66655 0.33345 0.00000 1.00000
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