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Sr5(CePr2)2

Alexandria ALEX

Alex-ID: agm011908404 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(CePr2)2
Alex-ID
agm011908404
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.35
ų
Cell a
13.4834
Å
Cell b
13.4834
Å
Cell c
10.2327
Å
α angle
60.72
°
β angle
60.72
°
γ angle
16.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(CePr2)2
Sr
5.00 · 45.5%
Ce
2.00 · 18.2%
Pr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1732
eV/atom
Formation energy
0.1732
eV/atom
Corrected total energy
-37.5460
eV
Raw total energy
-37.5460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.1643
Total magnetisation
2.0838
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Sr Ce Pr

Computed at

2024-06-02 06:06:44.799173

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: agm011908404).

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 agm011908404
data_agm011908404
_cell_length_a     13.48336
_cell_length_b     13.48336
_cell_length_c     10.23268
_cell_angle_alpha  60.72015
_cell_angle_beta   60.72015
_cell_angle_gamma  16.64968
_cell_volume       463.35039
_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 0.13511 0.13511 0.47226 1.00000
  Sr2 Sr 0.86489 0.86489 0.52774 1.00000
  Sr3 Sr 0.20538 0.20538 0.73573 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Sr5 Sr 0.79462 0.79462 0.26427 1.00000
  Ce1 Ce 0.54723 0.54723 0.86038 1.00000
  Ce2 Ce 0.45277 0.45277 0.13962 1.00000
  Pr1 Pr 0.68606 0.68606 0.10372 1.00000
  Pr2 Pr 0.07181 0.07181 0.11199 1.00000
  Pr3 Pr 0.31394 0.31394 0.89628 1.00000
  Pr4 Pr 0.92819 0.92819 0.88801 1.00000
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