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Pr4NdSc2

Alexandria ALEX

Alex-ID: agm003448693 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4NdSc2
Alex-ID
agm003448693
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
268.91
ų
Cell a
5.8137
Å
Cell b
5.8137
Å
Cell c
8.9555
Å
α angle
108.94
°
β angle
108.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdSc2
Pr
4.00 · 57.1%
Nd
1.00 · 14.3%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6948
eV/atom
Formation energy
0.6948
eV/atom
Corrected total energy
-31.7076
eV
Raw total energy
-31.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8693
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Pr PrNd2 Sc

Computed at

2022-02-19 11:57:32.976949

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: agm003448693).

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 agm003448693
data_agm003448693
_cell_length_a     5.81368
_cell_length_b     5.81368
_cell_length_c     8.95549
_cell_angle_alpha  108.94058
_cell_angle_beta   108.94058
_cell_angle_gamma  90.00000
_cell_volume       268.91091
_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 0.80520 0.80520 0.61039 1.00000
  Pr2 Pr 0.19480 0.19480 0.38961 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.39991 0.39991 0.79982 1.00000
  Sc2 Sc 0.60009 0.60009 0.20018 1.00000
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