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Pr4Nd3Y4

Alexandria ALEX

Alex-ID: agm009229647 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4Nd3Y4
Alex-ID
agm009229647
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
383.03
ų
Cell a
18.1602
Å
Cell b
18.1602
Å
Cell c
3.6291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3Y4
Pr
4.00 · 36.4%
Nd
3.00 · 27.3%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-58.8729
eV
Raw total energy
-58.8729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

Pr3NdY4 Pr2NdY6 Pr3Nd3Y2

Computed at

2024-05-06 01:17:08.622436

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: agm009229647).

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 agm009229647
data_agm009229647
_cell_length_a     18.16022
_cell_length_b     18.16022
_cell_length_c     3.62911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.33507
_cell_volume       383.03418
_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 0.40306 0.59694 0.50000 1.00000
  Pr2 Pr 0.22032 0.77968 0.50000 1.00000
  Pr3 Pr 0.77968 0.22032 0.50000 1.00000
  Pr4 Pr 0.59694 0.40306 0.50000 1.00000
  Nd1 Nd 0.86898 0.13102 0.00000 1.00000
  Nd2 Nd 0.13102 0.86898 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.95458 0.04542 0.50000 1.00000
  Y2 Y 0.04542 0.95458 0.50000 1.00000
  Y3 Y 0.69007 0.30993 0.00000 1.00000
  Y4 Y 0.30993 0.69007 0.00000 1.00000
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