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Ba5SrCa6

Alexandria ALEX

Alex-ID: agm006116552 · Space group: Immm (#71)

Basic Information

Formula
Ba5SrCa6
Alex-ID
agm006116552
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
619.68
ų
Cell a
6.6356
Å
Cell b
11.4896
Å
Cell c
11.4896
Å
α angle
119.97
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5SrCa6
Sr
1.00 · 8.3%
Ca
6.00 · 50.0%
Ba
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-22.9206
eV
Raw total energy
-22.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.7876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ba15Sr Sr Ca

Computed at

2023-09-16 04:47:37.511811

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: agm006116552).

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 agm006116552
data_agm006116552
_cell_length_a     6.63559
_cell_length_b     11.48958
_cell_length_c     11.48958
_cell_angle_alpha  119.96889
_cell_angle_beta   106.78222
_cell_angle_gamma  106.78221
_cell_volume       619.67772
_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 0.24590 0.08057 0.41121 1.00000
  Ca2 Ca 0.75410 0.58879 0.91943 1.00000
  Ca3 Ca 0.74162 0.24169 0.24169 1.00000
  Ca4 Ca 0.25838 0.75831 0.75831 1.00000
  Ca5 Ca 0.24590 0.41121 0.08057 1.00000
  Ca6 Ca 0.75410 0.91943 0.58879 1.00000
  Ba1 Ba 0.50000 0.16832 0.83168 1.00000
  Ba2 Ba 0.00000 0.33462 0.66538 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 1.00000 0.66538 0.33462 1.00000
  Ba5 Ba 0.50000 0.83168 0.16832 1.00000
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