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Ba4Sr2Ca5

Alexandria ALEX

Alex-ID: agm005644388 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ba4Sr2Ca5
Alex-ID
agm005644388
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,145.86
ų
Cell a
4.1913
Å
Cell b
10.6836
Å
Cell c
25.5895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr2Ca5
Ba
8.00 · 36.4%
Sr
4.00 · 18.2%
Ca
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-41.0170
eV
Raw total energy
-41.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
37.0820
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B4C5_2_spg55

Decomposition

Ba15Sr Sr Ca

Computed at

2023-06-21 13:34:17.002653

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: agm005644388).

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 agm005644388
data_agm005644388
_cell_length_a     4.19132
_cell_length_b     10.68360
_cell_length_c     25.58948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1145.85555
_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 0.50000 0.29588 0.57338 1.00000
  Ba2 Ba 0.50000 0.70412 0.42662 1.00000
  Ba3 Ba 0.50000 0.79588 0.92662 1.00000
  Ba4 Ba 0.50000 0.20412 0.07338 1.00000
  Ba5 Ba 0.50000 0.43224 0.84881 1.00000
  Ba6 Ba 0.50000 0.56776 0.15119 1.00000
  Ba7 Ba 0.50000 0.93224 0.65119 1.00000
  Ba8 Ba 0.50000 0.06776 0.34881 1.00000
  Sr1 Sr 0.50000 0.44348 0.31115 1.00000
  Sr2 Sr 0.50000 0.55652 0.68885 1.00000
  Sr3 Sr 0.50000 0.94348 0.18885 1.00000
  Sr4 Sr 0.50000 0.05652 0.81115 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.24708 0.21291 1.00000
  Ca4 Ca 0.00000 0.75292 0.78709 1.00000
  Ca5 Ca 0.00000 0.74708 0.28709 1.00000
  Ca6 Ca 0.00000 0.25292 0.71291 1.00000
  Ca7 Ca 0.00000 0.35640 0.43888 1.00000
  Ca8 Ca 0.00000 0.64360 0.56112 1.00000
  Ca9 Ca 0.00000 0.85640 0.06112 1.00000
  Ca10 Ca 0.00000 0.14360 0.93888 1.00000
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