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La4PrSm2Sc

Alexandria ALEX

Alex-ID: agm004862771 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4PrSm2Sc
Alex-ID
agm004862771
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
279.41
ų
Cell a
6.0686
Å
Cell b
6.0722
Å
Cell c
9.7136
Å
α angle
51.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrSm2Sc
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Sm
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-40.2919
eV
Raw total energy
-40.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
14.0738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

PrSm4 La4SmSc Pr

Computed at

2023-01-29 04:17:22.563550

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: agm004862771).

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 agm004862771
data_agm004862771
_cell_length_a     6.06858
_cell_length_b     6.07223
_cell_length_c     9.71356
_cell_angle_alpha  51.31482
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00034
_cell_volume       279.40722
_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
  La1 La 0.00000 0.76519 0.73481 1.00000
  La2 La 1.00000 0.23481 0.26519 1.00000
  La3 La 0.50000 0.73175 0.26823 1.00000
  La4 La 0.50000 0.26825 0.73177 1.00000
  Pr1 Pr 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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