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BaSr14Ca

Alexandria ALEX

Alex-ID: agm005758689 · Space group: P4/mmm (#123)

Basic Information

Formula
BaSr14Ca
Alex-ID
agm005758689
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
871.24
ų
Cell a
8.5544
Å
Cell b
8.5544
Å
Cell c
11.9057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr14Ca
Ba
1.00 · 6.3%
Sr
14.00 · 87.5%
Ca
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-27.4234
eV
Raw total energy
-27.4234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
15.6997
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ba15Sr Sr Ca

Computed at

2023-07-18 14:57:08.566763

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: agm005758689).

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 agm005758689
data_agm005758689
_cell_length_a     8.55445
_cell_length_b     8.55445
_cell_length_c     11.90573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00125
_cell_volume       871.24444
_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 0.87500 0.87500 0.50000 1.00000
  Sr1 Sr 0.87500 0.87500 0.00000 1.00000
  Sr2 Sr 0.37500 0.37500 0.00000 1.00000
  Sr3 Sr 0.87500 0.37500 0.50000 1.00000
  Sr4 Sr 0.87500 0.37500 0.00000 1.00000
  Sr5 Sr 0.37500 0.87500 0.50000 1.00000
  Sr6 Sr 0.37500 0.87500 0.00000 1.00000
  Sr7 Sr 0.62175 0.12825 0.25077 1.00000
  Sr8 Sr 0.62175 0.12825 0.74923 1.00000
  Sr9 Sr 0.12825 0.62175 0.25077 1.00000
  Sr10 Sr 0.12825 0.62175 0.74923 1.00000
  Sr11 Sr 0.62170 0.62170 0.25078 1.00000
  Sr12 Sr 0.62170 0.62170 0.74922 1.00000
  Sr13 Sr 0.12830 0.12830 0.25079 1.00000
  Sr14 Sr 0.12830 0.12830 0.74921 1.00000
  Ca1 Ca 0.37500 0.37500 0.50000 1.00000
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