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Sr2Ca3

Alexandria ALEX

Alex-ID: agm040861504 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ca3
Alex-ID
agm040861504
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.35
ų
Cell a
14.4689
Å
Cell b
14.4689
Å
Cell c
14.4689
Å
α angle
163.85
°
β angle
163.85
°
γ angle
22.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3
Sr
2.00 · 40.0%
Ca
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-9.3035
eV
Raw total energy
-9.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1192
eV
DOS at Fermi level
6.9275
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B3_155_spg139

Decomposition

Ca Sr

Computed at

2025-03-25 05:12:50

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: agm040861504).

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 agm040861504
data_agm040861504
_cell_length_a     14.46891
_cell_length_b     14.46891
_cell_length_c     14.46891
_cell_angle_alpha  163.84855
_cell_angle_beta   163.84855
_cell_angle_gamma  22.91853
_cell_volume       234.34881
_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 0.80595 0.80595 0.00000 1.00000
  Sr2 Sr 0.19405 0.19405 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.59170 0.59170 0.00000 1.00000
  Ca3 Ca 0.40830 0.40830 0.00000 1.00000
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