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Pr4Nd3Sc

Alexandria ALEX

Alex-ID: agm003552007 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd3Sc
Alex-ID
agm003552007
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.46
ų
Cell a
3.6524
Å
Cell b
6.3076
Å
Cell c
23.3045
Å
α angle
148.98
°
β angle
94.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3Sc
Pr
4.00 · 50.0%
Nd
3.00 · 37.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-39.5121
eV
Raw total energy
-39.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.3335
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Pr PrNd2 Sc

Computed at

2022-03-23 01:46:58.021886

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: agm003552007).

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 agm003552007
data_agm003552007
_cell_length_a     3.65240
_cell_length_b     6.30763
_cell_length_c     23.30452
_cell_angle_alpha  148.98030
_cell_angle_beta   94.49445
_cell_angle_gamma  90.00000
_cell_volume       273.45925
_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 0.62461 0.11966 0.24921 1.00000
  Pr2 Pr 0.37539 0.88034 0.75079 1.00000
  Pr3 Pr 0.88041 0.40555 0.76082 1.00000
  Pr4 Pr 0.11959 0.59445 0.23918 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.25137 0.75580 0.50274 1.00000
  Nd3 Nd 0.74863 0.24420 0.49726 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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