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Sr2Ca3Pr2

Alexandria ALEX

Alex-ID: agm017373154 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ca3Pr2
Alex-ID
agm017373154
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
303.32
ų
Cell a
3.9278
Å
Cell b
3.9278
Å
Cell c
19.8560
Å
α angle
84.32
°
β angle
95.68
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Pr2
Sr
2.00 · 28.6%
Ca
3.00 · 42.9%
Pr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-18.7246
eV
Raw total energy
-18.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
8.2503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Sr Ca Pr

Computed at

2025-04-30 10:43:25

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: agm017373154).

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 agm017373154
data_agm017373154
_cell_length_a     3.92785
_cell_length_b     3.92785
_cell_length_c     19.85598
_cell_angle_alpha  84.31757
_cell_angle_beta   95.68243
_cell_angle_gamma  90.04386
_cell_volume       303.32165
_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 0.92322 0.07678 0.34698 1.00000
  Sr2 Sr 0.07678 0.92322 0.65302 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.65379 0.34621 0.80677 1.00000
  Ca3 Ca 0.34621 0.65379 0.19323 1.00000
  Pr1 Pr 0.77912 0.22088 0.05898 1.00000
  Pr2 Pr 0.22088 0.77912 0.94102 1.00000
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