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Ba4Sr3Ca4

Alexandria ALEX

Alex-ID: agm005697240 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Sr3Ca4
Alex-ID
agm005697240
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
571.20
ų
Cell a
4.0635
Å
Cell b
6.6850
Å
Cell c
21.4437
Å
α angle
81.05
°
β angle
83.15
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr3Ca4
Ba
4.00 · 36.4%
Sr
3.00 · 27.3%
Ca
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-20.4054
eV
Raw total energy
-20.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.3591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ba15Sr Sr Ca

Computed at

2023-06-29 22:34:23.762746

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: agm005697240).

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 agm005697240
data_agm005697240
_cell_length_a     4.06348
_cell_length_b     6.68499
_cell_length_c     21.44375
_cell_angle_alpha  81.04578
_cell_angle_beta   83.15271
_cell_angle_gamma  89.98956
_cell_volume       571.20150
_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 0.52440 0.91007 0.17995 1.00000
  Ba2 Ba 0.63421 0.72600 0.54796 1.00000
  Ba3 Ba 0.36576 0.27402 0.45204 1.00000
  Ba4 Ba 0.47558 0.08996 0.82005 1.00000
  Sr1 Sr 0.82388 0.36574 0.26865 1.00000
  Sr2 Sr 0.17610 0.63428 0.73136 1.00000
  Sr3 Sr 1.00000 0.00001 1.00000 1.00000
  Ca1 Ca 0.26423 0.45695 0.08617 1.00000
  Ca2 Ca 0.73574 0.54307 0.91383 1.00000
  Ca3 Ca 0.93205 0.18091 0.63819 1.00000
  Ca4 Ca 0.06791 0.81912 0.36181 1.00000
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