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Sr3(CaLa2)2

Alexandria ALEX

Alex-ID: agm013116333 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(CaLa2)2
Alex-ID
agm013116333
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.00
ų
Cell a
7.6175
Å
Cell b
7.6175
Å
Cell c
13.9396
Å
α angle
71.57
°
β angle
71.57
°
γ angle
30.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CaLa2)2
Sr
3.00 · 33.3%
Ca
2.00 · 22.2%
La
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-27.8073
eV
Raw total energy
-27.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
12.9821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_140_spg12

Decomposition

Sr Ca La

Computed at

2024-06-28 22:51:50.377977

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: agm013116333).

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 agm013116333
data_agm013116333
_cell_length_a     7.61750
_cell_length_b     7.61750
_cell_length_c     13.93961
_cell_angle_alpha  71.57147
_cell_angle_beta   71.57147
_cell_angle_gamma  30.42352
_cell_volume       386.99570
_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 0.35948 0.35948 0.53229 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.64052 0.64052 0.46771 1.00000
  Ca1 Ca 0.32829 0.32829 0.24383 1.00000
  Ca2 Ca 0.67171 0.67171 0.75617 1.00000
  La1 La 0.69771 0.69771 0.10861 1.00000
  La2 La 0.97260 0.97260 0.71318 1.00000
  La3 La 0.02740 0.02740 0.28682 1.00000
  La4 La 0.30229 0.30229 0.89139 1.00000
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