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SrCa4O5

Alexandria ALEX

Alex-ID: agm006126629 · Space group: C2/m (#12)

Basic Information

Formula
SrCa4O5
Alex-ID
agm006126629
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.66
ų
Cell a
3.4727
Å
Cell b
6.0222
Å
Cell c
7.7835
Å
α angle
75.09
°
β angle
77.11
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa4O5
Sr
1.00 · 10.0%
Ca
4.00 · 40.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-3.2453
eV/atom
Corrected total energy
-66.9413
eV
Raw total energy
-63.4298
eV

Electronic Structure

Indirect band gap
3.6071
eV
Direct band gap
3.9320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

CaO SrO

Computed at

2023-10-17 18:22:58

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: agm006126629).

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 agm006126629
data_agm006126629
_cell_length_a     3.47272
_cell_length_b     6.02225
_cell_length_c     7.78353
_cell_angle_alpha  75.08849
_cell_angle_beta   77.10993
_cell_angle_gamma  73.24236
_cell_volume       148.65681
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.60134 0.20235 0.59498 1.00000
  Ca2 Ca 0.19756 0.40117 0.20372 1.00000
  Ca3 Ca 0.80244 0.59883 0.79628 1.00000
  Ca4 Ca 0.39866 0.79765 0.40502 1.00000
  O1 O 0.20390 0.90037 0.69183 1.00000
  O2 O 0.79610 0.09963 0.30817 1.00000
  O3 O 0.39530 0.31676 0.89263 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
  O5 O 0.60470 0.68324 0.10737 1.00000
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