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Sr2La4Pr5

Alexandria ALEX

Alex-ID: agm005668049 · Space group: C2/m (#12)

Basic Information

Formula
Sr2La4Pr5
Alex-ID
agm005668049
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.32
ų
Cell a
6.0364
Å
Cell b
9.4403
Å
Cell c
9.5399
Å
α angle
121.32
°
β angle
108.58
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La4Pr5
Sr
2.00 · 18.2%
La
4.00 · 36.4%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-45.7654
eV
Raw total energy
-45.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_293_spg12

Decomposition

LaPr La3Pr5 Sr

Computed at

2023-06-22 17:05:58.630627

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: agm005668049).

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 agm005668049
data_agm005668049
_cell_length_a     6.03636
_cell_length_b     9.44026
_cell_length_c     9.53989
_cell_angle_alpha  121.31649
_cell_angle_beta   108.58215
_cell_angle_gamma  89.79048
_cell_volume       431.31945
_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
  Sr1 Sr 0.94819 0.24541 0.39867 1.00000
  Sr2 Sr 0.05181 0.75459 0.60133 1.00000
  La1 La 0.60599 0.45400 0.71405 1.00000
  La2 La 0.39401 0.54600 0.28595 1.00000
  La3 La 0.24351 0.70860 0.99526 1.00000
  La4 La 0.75649 0.29140 0.00474 1.00000
  Pr1 Pr 0.30773 0.11966 0.11770 1.00000
  Pr2 Pr 0.69227 0.88034 0.88230 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.84622 0.75790 0.19871 1.00000
  Pr5 Pr 0.15378 0.24210 0.80129 1.00000
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