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Pr4NdSm2Sc

Alexandria ALEX

Alex-ID: agm004862880 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4NdSm2Sc
Alex-ID
agm004862880
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.26
ų
Cell a
5.9783
Å
Cell b
5.9796
Å
Cell c
9.6603
Å
α angle
51.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdSm2Sc
Pr
4.00 · 50.0%
Nd
1.00 · 12.5%
Sm
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
0.0775
eV/atom
Corrected total energy
-39.0671
eV
Raw total energy
-39.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.3392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Pr PrNd2 Sc PrSm4

Computed at

2023-01-29 05:50:52.357280

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: agm004862880).

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 agm004862880
data_agm004862880
_cell_length_a     5.97832
_cell_length_b     5.97956
_cell_length_c     9.66028
_cell_angle_alpha  51.76746
_cell_angle_beta   89.99975
_cell_angle_gamma  89.99974
_cell_volume       271.26118
_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 0.00000 0.76532 0.73645 1.00000
  Pr2 Pr 1.00000 0.23468 0.26355 1.00000
  Pr3 Pr 0.50000 0.73646 0.26467 1.00000
  Pr4 Pr 0.50000 0.26354 0.73533 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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