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Ba3(SrCa)2

Alexandria ALEX

Alex-ID: agm008973243 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SrCa)2
Alex-ID
agm008973243
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.39
ų
Cell a
9.1546
Å
Cell b
9.1546
Å
Cell c
10.5007
Å
α angle
71.60
°
β angle
108.40
°
γ angle
152.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrCa)2
Ba
3.00 · 42.9%
Sr
2.00 · 28.6%
Ca
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-12.9558
eV
Raw total energy
-12.9558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0605
eV
DOS at Fermi level
9.0185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Ba15Sr Sr Ca

Computed at

2025-06-09 02:16:10

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: agm008973243).

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 agm008973243
data_agm008973243
_cell_length_a     9.15457
_cell_length_b     9.15457
_cell_length_c     10.50069
_cell_angle_alpha  71.59840
_cell_angle_beta   108.40160
_cell_angle_gamma  152.49249
_cell_volume       384.38737
_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 0.50000 1.00000
  Ba2 Ba 0.86744 0.13256 0.06482 1.00000
  Ba3 Ba 0.13256 0.86744 0.93518 1.00000
  Sr1 Sr 0.71951 0.28049 0.64622 1.00000
  Sr2 Sr 0.28049 0.71951 0.35378 1.00000
  Ca1 Ca 0.42448 0.57552 0.77393 1.00000
  Ca2 Ca 0.57552 0.42448 0.22607 1.00000
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