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Sr3Ca2Pr3

Alexandria ALEX

Alex-ID: agm012104871 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ca2Pr3
Alex-ID
agm012104871
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.74
ų
Cell a
13.2355
Å
Cell b
13.2355
Å
Cell c
6.9968
Å
α angle
76.50
°
β angle
76.50
°
γ angle
16.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca2Pr3
Sr
3.00 · 37.5%
Ca
2.00 · 25.0%
Pr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
0.1427
eV/atom
Corrected total energy
-22.2827
eV
Raw total energy
-22.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.1468
Total magnetisation
0.3126
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Sr Ca Pr

Computed at

2024-05-28 11:22:03.144550

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: agm012104871).

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 agm012104871
data_agm012104871
_cell_length_a     13.23554
_cell_length_b     13.23554
_cell_length_c     6.99679
_cell_angle_alpha  76.49563
_cell_angle_beta   76.49563
_cell_angle_gamma  16.62312
_cell_volume       340.73640
_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 0.62688 0.62688 0.69207 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.37312 0.37312 0.30793 1.00000
  Ca1 Ca 0.25406 0.25406 0.75969 1.00000
  Ca2 Ca 0.74594 0.74594 0.24031 1.00000
  Pr1 Pr 0.12274 0.12274 0.18325 1.00000
  Pr2 Pr 0.87726 0.87726 0.81675 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
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