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Pr6NdY2

Alexandria ALEX

Alex-ID: agm005602018 · Space group: C2/c (#15)

Basic Information

Formula
Pr6NdY2
Alex-ID
agm005602018
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
647.79
ų
Cell a
9.2004
Å
Cell b
9.2004
Å
Cell c
9.2543
Å
α angle
84.00
°
β angle
84.00
°
γ angle
122.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdY2
Pr
12.00 · 66.7%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.1470
eV/atom
Corrected total energy
-90.1581
eV
Raw total energy
-90.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
28.7763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2211_spg15

Decomposition

Pr3NdY4 Pr3Nd3Y2 Pr

Computed at

2023-07-14 15:25:31.220116

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: agm005602018).

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 agm005602018
data_agm005602018
_cell_length_a     9.20043
_cell_length_b     9.20043
_cell_length_c     9.25430
_cell_angle_alpha  83.99734
_cell_angle_beta   83.99734
_cell_angle_gamma  122.11788
_cell_volume       647.79186
_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 0.39696 0.30274 0.42210 1.00000
  Pr2 Pr 0.69726 0.60304 0.07790 1.00000
  Pr3 Pr 0.60304 0.69726 0.57790 1.00000
  Pr4 Pr 0.30274 0.39696 0.92210 1.00000
  Pr5 Pr 0.92461 0.61800 0.36321 1.00000
  Pr6 Pr 0.38200 0.07539 0.13679 1.00000
  Pr7 Pr 0.07539 0.38200 0.63679 1.00000
  Pr8 Pr 0.61800 0.92461 0.86321 1.00000
  Pr9 Pr 0.15656 0.71551 0.95158 1.00000
  Pr10 Pr 0.28449 0.84344 0.54842 1.00000
  Pr11 Pr 0.84344 0.28449 0.04842 1.00000
  Pr12 Pr 0.71551 0.15656 0.45158 1.00000
  Nd1 Nd 0.01821 0.98179 0.75000 1.00000
  Nd2 Nd 0.98179 0.01821 0.25000 1.00000
  Y1 Y 0.46066 0.17640 0.75351 1.00000
  Y2 Y 0.82360 0.53934 0.74649 1.00000
  Y3 Y 0.53934 0.82360 0.24649 1.00000
  Y4 Y 0.17640 0.46066 0.25351 1.00000
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