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Ba3(Sr2Ca)2

Alexandria ALEX

Alex-ID: agm003337101 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Sr2Ca)2
Alex-ID
agm003337101
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
488.64
ų
Cell a
4.7635
Å
Cell b
10.8015
Å
Cell c
10.4143
Å
α angle
109.92
°
β angle
103.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Sr2Ca)2
Ba
3.00 · 33.3%
Sr
4.00 · 44.4%
Ca
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-16.3049
eV
Raw total energy
-16.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
12.4240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_146_spg12

Decomposition

Ba15Sr Sr Ca

Computed at

2022-01-27 00:49:58.110332

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: agm003337101).

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 agm003337101
data_agm003337101
_cell_length_a     4.76347
_cell_length_b     10.80150
_cell_length_c     10.41431
_cell_angle_alpha  109.92323
_cell_angle_beta   103.22045
_cell_angle_gamma  90.00000
_cell_volume       488.64117
_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 0.88366 0.31660 0.76732 1.00000
  Ba2 Ba 0.11634 0.68340 0.23268 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.55648 0.34180 0.11295 1.00000
  Sr2 Sr 0.78216 0.67052 0.56433 1.00000
  Sr3 Sr 0.44352 0.65820 0.88705 1.00000
  Sr4 Sr 0.21784 0.32948 0.43567 1.00000
  Ca1 Ca 0.32601 0.99024 0.65201 1.00000
  Ca2 Ca 0.67399 0.00976 0.34799 1.00000
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