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Ba4Sr4Ca

Alexandria ALEX

Alex-ID: agm003595992 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Sr4Ca
Alex-ID
agm003595992
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
517.91
ų
Cell a
6.3299
Å
Cell b
9.5831
Å
Cell c
9.5831
Å
α angle
83.74
°
β angle
70.72
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr4Ca
Ba
4.00 · 44.4%
Sr
4.00 · 44.4%
Ca
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-16.2564
eV
Raw total energy
-16.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
11.2601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Ba15Sr Sr Ca

Computed at

2022-04-04 15:56:50.825164

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: agm003595992).

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 agm003595992
data_agm003595992
_cell_length_a     6.32995
_cell_length_b     9.58311
_cell_length_c     9.58311
_cell_angle_alpha  83.73797
_cell_angle_beta   70.71508
_cell_angle_gamma  70.71508
_cell_volume       517.90909
_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 0.67460 0.32569 0.32510 1.00000
  Ba2 Ba 0.32540 0.67431 0.67490 1.00000
  Ba3 Ba 0.99970 0.67490 0.32569 1.00000
  Ba4 Ba 0.00030 0.32510 0.67431 1.00000
  Sr1 Sr 0.66267 0.67511 0.99956 1.00000
  Sr2 Sr 0.33733 0.32489 0.00044 1.00000
  Sr3 Sr 0.66223 0.00044 0.67511 1.00000
  Sr4 Sr 0.33777 0.99956 0.32489 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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