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Sr2La5Pr4

Alexandria ALEX

Alex-ID: agm005668060 · Space group: P-1 (#2)

Basic Information

Formula
Sr2La5Pr4
Alex-ID
agm005668060
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.49
ų
Cell a
6.6069
Å
Cell b
10.0686
Å
Cell c
13.7402
Å
α angle
125.47
°
β angle
143.08
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La5Pr4
Sr
2.00 · 18.2%
La
5.00 · 45.5%
Pr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
0.0827
eV/atom
Corrected total energy
-46.2418
eV
Raw total energy
-46.2418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

LaPr La2Pr Sr

Computed at

2023-06-22 17:45:42.937209

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: agm005668060).

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 agm005668060
data_agm005668060
_cell_length_a     6.60692
_cell_length_b     10.06864
_cell_length_c     13.74016
_cell_angle_alpha  125.47430
_cell_angle_beta   143.07737
_cell_angle_gamma  71.09312
_cell_volume       428.48905
_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 0.22654 0.26870 0.31351 1.00000
  Sr2 Sr 0.77346 0.73130 0.68649 1.00000
  La1 La 0.32178 0.19105 0.04597 1.00000
  La2 La 0.67822 0.80895 0.95403 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.92398 0.54546 0.11687 1.00000
  La5 La 0.07602 0.45454 0.88313 1.00000
  Pr1 Pr 0.16127 0.35698 0.59738 1.00000
  Pr2 Pr 0.83873 0.64302 0.40262 1.00000
  Pr3 Pr 0.62203 0.90585 0.23882 1.00000
  Pr4 Pr 0.37797 0.09415 0.76118 1.00000
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