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La4Pr3Sc

Alexandria ALEX

Alex-ID: agm005995453 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La4Pr3Sc
Alex-ID
agm005995453
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.90
ų
Cell a
3.5553
Å
Cell b
11.8315
Å
Cell c
9.0985
Å
α angle
130.58
°
β angle
101.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr3Sc
Pr
3.00 · 37.5%
Sc
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
0.1072
eV/atom
Corrected total energy
-39.5353
eV
Raw total energy
-39.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
12.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

La2Pr LaPr Sc

Computed at

2023-10-05 07:54:34.506996

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: agm005995453).

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 agm005995453
data_agm005995453
_cell_length_a     3.55525
_cell_length_b     11.83146
_cell_length_c     9.09847
_cell_angle_alpha  130.57816
_cell_angle_beta   101.26671
_cell_angle_gamma  90.00000
_cell_volume       280.89856
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.76401 0.76406 0.52802 1.00000
  Pr3 Pr 0.23599 0.23594 0.47198 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  La1 La 0.63021 0.37529 0.26042 1.00000
  La2 La 0.36979 0.62471 0.73958 1.00000
  La3 La 0.36971 0.11508 0.73942 1.00000
  La4 La 0.63029 0.88492 0.26058 1.00000
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