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Sr2CaAlO5

Alexandria ALEX

Alex-ID: agm005151127 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2CaAlO5
Alex-ID
agm005151127
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
254.48
ų
Cell a
3.4939
Å
Cell b
7.0127
Å
Cell c
10.7243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaAlO5
Sr
4.00 · 22.2%
Ca
2.00 · 11.1%
Al
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-3.0215
eV/atom
Corrected total energy
-122.2231
eV
Raw total energy
-115.2002
eV

Electronic Structure

Indirect band gap
0.3369
eV
Direct band gap
0.3908
eV
DOS at Fermi level
0.3406
Total magnetisation
2.1323
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Sr3Al4O9 Sr3O5 SrO CaO

Computed at

2023-01-17 06:47:28.252440

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: agm005151127).

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 agm005151127
data_agm005151127
_cell_length_a     3.49386
_cell_length_b     7.01268
_cell_length_c     10.72433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.42487
_cell_volume       254.47658
_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 0.85488 0.70976 0.81188 1.00000
  Sr2 Sr 0.10731 0.21461 0.68382 1.00000
  Sr3 Sr 0.14512 0.29024 0.31188 1.00000
  Sr4 Sr 0.89269 0.78539 0.18382 1.00000
  Ca1 Ca 0.79769 0.59537 0.52060 1.00000
  Ca2 Ca 0.20231 0.40463 0.02060 1.00000
  Al1 Al 0.51384 0.02769 0.95682 1.00000
  Al2 Al 0.48616 0.97231 0.45682 1.00000
  O1 O 0.37564 0.75129 0.99459 1.00000
  O2 O 0.65322 0.30643 0.88460 1.00000
  O3 O 0.49672 0.99343 0.78764 1.00000
  O4 O 0.28842 0.57683 0.66673 1.00000
  O5 O 0.96922 0.93844 0.51729 1.00000
  O6 O 0.62436 0.24871 0.49459 1.00000
  O7 O 0.34678 0.69357 0.38460 1.00000
  O8 O 0.50328 0.00657 0.28764 1.00000
  O9 O 0.71158 0.42317 0.16673 1.00000
  O10 O 0.03078 0.06156 0.01729 1.00000
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