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Pr3Nd2Y7

Alexandria ALEX

Alex-ID: agm005602008 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Nd2Y7
Alex-ID
agm005602008
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
434.73
ų
Cell a
3.6871
Å
Cell b
5.6999
Å
Cell c
20.7678
Å
α angle
90.00
°
β angle
95.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Y7
Pr
3.00 · 25.0%
Nd
2.00 · 16.7%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
0.2387
eV/atom
Corrected total energy
-66.2741
eV
Raw total energy
-66.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.8327
Total magnetisation
1.4244
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

Pr(NdY3)2 Pr2NdY6 Pr3Nd3Y2

Computed at

2023-06-13 19:00:32.182896

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: agm005602008).

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 agm005602008
data_agm005602008
_cell_length_a     3.68706
_cell_length_b     5.69994
_cell_length_c     20.76779
_cell_angle_alpha  90.00067
_cell_angle_beta   95.09683
_cell_angle_gamma  90.00000
_cell_volume       434.72964
_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 0.82995 0.00001 0.66030 1.00000
  Pr3 Pr 0.17005 0.99999 0.33970 1.00000
  Nd1 Nd 0.36268 0.50001 0.72584 1.00000
  Nd2 Nd 0.63732 0.49999 0.27416 1.00000
  Y1 Y 0.28471 0.50000 0.56944 1.00000
  Y2 Y 0.71529 0.50000 0.43056 1.00000
  Y3 Y 0.41642 0.00001 0.83310 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.58358 0.99999 0.16690 1.00000
  Y6 Y 0.06703 0.49999 0.13386 1.00000
  Y7 Y 0.93297 0.50001 0.86614 1.00000
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