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Sr4CaO2

Alexandria ALEX

Alex-ID: agm096156313 · Space group: Cm (#8)

Basic Information

Formula
Sr4CaO2
Alex-ID
agm096156313
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
258.85
ų
Cell a
4.0194
Å
Cell b
7.3807
Å
Cell c
9.5340
Å
α angle
73.44
°
β angle
101.99
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaO2
Sr
4.00 · 57.1%
Ca
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-1.6730
eV/atom
Corrected total energy
-30.3878
eV
Raw total energy
-28.9832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0951
eV
DOS at Fermi level
4.6004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6213_spg8

Decomposition

Sr CaO SrO

Computed at

2025-04-11 11:47:30

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: agm096156313).

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 agm096156313
data_agm096156313
_cell_length_a     4.01945
_cell_length_b     7.38069
_cell_length_c     9.53396
_cell_angle_alpha  73.44414
_cell_angle_beta   101.98784
_cell_angle_gamma  105.25112
_cell_volume       258.85493
_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 0.20699 0.63528 0.35122 1.00000
  Sr2 Sr 0.05456 0.09405 0.57960 1.00000
  Sr3 Sr 0.37563 0.18495 0.14078 1.00000
  Sr4 Sr 0.81056 0.47633 0.72250 1.00000
  Ca1 Ca 0.63049 0.82627 0.00164 1.00000
  O1 O 0.20231 0.86834 0.10696 1.00000
  O2 O 0.21947 0.41478 0.59730 1.00000
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