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La4Pr5Sc2

Alexandria ALEX

Alex-ID: agm005643029 · Space group: C2/m (#12)

Basic Information

Formula
La4Pr5Sc2
Alex-ID
agm005643029
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.84
ų
Cell a
3.6926
Å
Cell b
9.3789
Å
Cell c
12.1057
Å
α angle
66.74
°
β angle
98.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr5Sc2
La
4.00 · 36.4%
Pr
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
0.0774
eV/atom
Corrected total energy
-55.4409
eV
Raw total energy
-55.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_451_spg71

Decomposition

La3Pr5 LaPr Sc

Computed at

2023-06-22 13:42:48.247888

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: agm005643029).

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 agm005643029
data_agm005643029
_cell_length_a     3.69256
_cell_length_b     9.37890
_cell_length_c     12.10572
_cell_angle_alpha  66.74418
_cell_angle_beta   98.77100
_cell_angle_gamma  89.99904
_cell_volume       379.84114
_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 0.17153 0.04375 0.34306 1.00000
  La2 La 0.02056 0.29757 0.04116 1.00000
  La3 La 0.82847 0.95625 0.65694 1.00000
  La4 La 0.97944 0.70243 0.95884 1.00000
  Pr1 Pr 0.87556 0.27380 0.75113 1.00000
  Pr2 Pr 0.12444 0.72620 0.24887 1.00000
  Pr3 Pr 0.76243 0.66298 0.52486 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.23757 0.33702 0.47514 1.00000
  Sc1 Sc 0.60623 0.43619 0.21246 1.00000
  Sc2 Sc 0.39377 0.56381 0.78754 1.00000
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