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Sr3Ca3Ti2

Alexandria ALEX

Alex-ID: agm009072799 · Space group: Immm (#71)

Basic Information

Formula
Sr3Ca3Ti2
Alex-ID
agm009072799
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.07
ų
Cell a
11.0527
Å
Cell b
11.0527
Å
Cell c
11.0527
Å
α angle
151.54
°
β angle
151.43
°
γ angle
40.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca3Ti2
Sr
3.00 · 37.5%
Ca
3.00 · 37.5%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4336
eV/atom
Formation energy
0.4336
eV/atom
Corrected total energy
-23.3956
eV
Raw total energy
-23.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.7292
Total magnetisation
5.6783
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Sr Ca Ti

Computed at

2024-06-29 00:08:24.571742

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: agm009072799).

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 agm009072799
data_agm009072799
_cell_length_a     11.05272
_cell_length_b     11.05272
_cell_length_c     11.05272
_cell_angle_alpha  151.53974
_cell_angle_beta   151.43030
_cell_angle_gamma  40.76590
_cell_volume       307.07360
_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 0.85389 0.35389 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.14611 0.64611 0.50000 1.00000
  Ca1 Ca 0.34944 0.84944 0.50000 1.00000
  Ca2 Ca 0.65056 0.15056 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.74948 0.74948 0.00000 1.00000
  Ti2 Ti 0.25052 0.25052 0.00000 1.00000
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