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BaSr3Ca4

Alexandria ALEX

Alex-ID: agm005979331 · Space group: Immm (#71)

Basic Information

Formula
BaSr3Ca4
Alex-ID
agm005979331
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
395.79
ų
Cell a
3.9288
Å
Cell b
10.2618
Å
Cell c
10.2618
Å
α angle
81.37
°
β angle
78.96
°
γ angle
78.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Ca4
Sr
3.00 · 37.5%
Ca
4.00 · 50.0%
Ba
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-14.2784
eV
Raw total energy
-14.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
10.8101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Ba15Sr Sr Ca

Computed at

2023-09-15 08:51:50.494027

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: agm005979331).

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 agm005979331
data_agm005979331
_cell_length_a     3.92878
_cell_length_b     10.26180
_cell_length_c     10.26180
_cell_angle_alpha  81.37267
_cell_angle_beta   78.96391
_cell_angle_gamma  78.96392
_cell_volume       395.78919
_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 0.75640 0.24360 0.24360 1.00000
  Sr2 Sr 0.24360 0.75640 0.75640 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.63282 0.11771 0.61665 1.00000
  Ca2 Ca 0.36718 0.88229 0.38335 1.00000
  Ca3 Ca 0.36718 0.38335 0.88229 1.00000
  Ca4 Ca 0.63282 0.61665 0.11771 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
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