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Ba3(SrCa3)2

Alexandria ALEX

Alex-ID: agm005606650 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SrCa3)2
Alex-ID
agm005606650
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
634.69
ų
Cell a
6.0574
Å
Cell b
6.0577
Å
Cell c
18.8782
Å
α angle
95.83
°
β angle
95.83
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrCa3)2
Ba
3.00 · 27.3%
Sr
2.00 · 18.2%
Ca
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
0.2162
eV/atom
Corrected total energy
-18.7809
eV
Raw total energy
-18.7809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
16.4460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_248_spg12

Decomposition

Ba15Sr Sr Ca

Computed at

2023-06-14 17:13:31.149891

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: agm005606650).

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 agm005606650
data_agm005606650
_cell_length_a     6.05742
_cell_length_b     6.05771
_cell_length_c     18.87820
_cell_angle_alpha  95.83325
_cell_angle_beta   95.83329
_cell_angle_gamma  111.33277
_cell_volume       634.69260
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.66552 0.66551 0.32930 1.00000
  Ba3 Ba 0.33448 0.33449 0.67070 1.00000
  Sr1 Sr 0.11162 0.11161 0.22036 1.00000
  Sr2 Sr 0.88838 0.88839 0.77964 1.00000
  Ca1 Ca 0.27189 0.61356 0.89028 1.00000
  Ca2 Ca 0.61355 0.27191 0.89028 1.00000
  Ca3 Ca 0.72811 0.38644 0.10972 1.00000
  Ca4 Ca 0.38645 0.72809 0.10972 1.00000
  Ca5 Ca 0.77583 0.77584 0.55163 1.00000
  Ca6 Ca 0.22417 0.22416 0.44837 1.00000
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