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Pr3Nd2Y6Th

Alexandria ALEX

Alex-ID: agm004632071 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd2Y6Th
Alex-ID
agm004632071
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.90
ų
Cell a
6.3019
Å
Cell b
6.3019
Å
Cell c
11.8981
Å
α angle
95.07
°
β angle
95.07
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Y6Th
Pr
3.00 · 25.0%
Nd
2.00 · 16.7%
Y
6.00 · 50.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-69.8449
eV
Raw total energy
-69.8449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pr2NdY6 Pr3NdY4 Pr3Nd3Y2 Y2Th3

Computed at

2022-06-30 21:41:36.112534

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: agm004632071).

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 agm004632071
data_agm004632071
_cell_length_a     6.30193
_cell_length_b     6.30193
_cell_length_c     11.89811
_cell_angle_alpha  95.06624
_cell_angle_beta   95.06624
_cell_angle_gamma  119.97385
_cell_volume       402.89677
_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 0.16718 0.83282 0.50000 1.00000
  Pr2 Pr 0.83282 0.16718 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33336 0.66664 0.00000 1.00000
  Nd2 Nd 0.66664 0.33336 0.00000 1.00000
  Y1 Y 0.91756 0.58816 0.75285 1.00000
  Y2 Y 0.75317 0.75317 0.24717 1.00000
  Y3 Y 0.08244 0.41184 0.24715 1.00000
  Y4 Y 0.58816 0.91756 0.75285 1.00000
  Y5 Y 0.24683 0.24683 0.75283 1.00000
  Y6 Y 0.41184 0.08244 0.24715 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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