Navigation

HEAS Data Platform · Materials Science Database

La(Pr4Sc)2

Alexandria ALEX

Alex-ID: agm005991306 · Space group: Immm (#71)

Basic Information

Formula
La(Pr4Sc)2
Alex-ID
agm005991306
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
379.44
ų
Cell a
5.5626
Å
Cell b
8.5866
Å
Cell c
9.4486
Å
α angle
117.03
°
β angle
107.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pr4Sc)2
La
1.00 · 9.1%
Pr
8.00 · 72.7%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.1204
eV/atom
Corrected total energy
-54.5377
eV
Raw total energy
-54.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

La3Pr5 Pr Sc

Computed at

2023-09-29 22:46:33

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: agm005991306).

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 agm005991306
data_agm005991306
_cell_length_a     5.56259
_cell_length_b     8.58664
_cell_length_c     9.44857
_cell_angle_alpha  117.02593
_cell_angle_beta   107.11925
_cell_angle_gamma  90.00000
_cell_volume       379.43582
_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 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.64609 0.84870 0.29217 1.00000
  Pr2 Pr 0.35393 0.55655 0.70786 1.00000
  Pr3 Pr 0.16115 0.16116 0.32231 1.00000
  Pr4 Pr 0.99998 0.30077 0.99997 1.00000
  Pr5 Pr 0.83885 0.83884 0.67769 1.00000
  Pr6 Pr 0.64607 0.44345 0.29214 1.00000
  Pr7 Pr 0.35391 0.15130 0.70783 1.00000
  Pr8 Pr 0.00002 0.69923 0.00003 1.00000
  Sc1 Sc 0.20064 0.70061 0.40127 1.00000
  Sc2 Sc 0.79936 0.29939 0.59873 1.00000
Get direct link