Ba(Sr2Ca)3

Alexandria ALEX

Alex-ID: agm003569477 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba(Sr2Ca)3

Alex-ID

agm003569477

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,030.54

Å³

Cell a

15.1043

Cell b

9.2809

Cell c

8.3882

α angle

102.87

β angle

98.57

γ angle

111.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(Sr2Ca)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.0231

eV/atom

Formation energy

0.0231

eV/atom

Corrected total energy

-35.6690

Raw total energy

-35.6690

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0160

DOS at Fermi level

23.0883

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_379_spg2

Decomposition

Ba15Sr Sr Ca

Computed at

2022-03-28 11:37:17.100828

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: agm003569477).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003569477
data_agm003569477
_cell_length_a     15.10430
_cell_length_b     9.28091
_cell_length_c     8.38816
_cell_angle_alpha  102.86552
_cell_angle_beta   98.57240
_cell_angle_gamma  111.61161
_cell_volume       1030.54408
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.59848 0.19911 0.19589 1.00000
  Sr2 Sr 0.60379 0.19686 0.70476 1.00000
  Sr3 Sr 0.89984 0.29889 0.29832 1.00000
  Sr4 Sr 0.10016 0.70111 0.70168 1.00000
  Sr5 Sr 0.39621 0.80314 0.29524 1.00000
  Sr6 Sr 0.40152 0.80089 0.80411 1.00000
  Sr7 Sr 0.19775 0.40051 0.39844 1.00000
  Sr8 Sr 0.19969 0.39814 0.89961 1.00000
  Sr9 Sr 0.29542 0.09590 0.59832 1.00000
  Sr10 Sr 0.70458 0.90410 0.40168 1.00000
  Sr11 Sr 0.80031 0.60186 0.10039 1.00000
  Sr12 Sr 0.80225 0.59949 0.60156 1.00000
  Ca1 Ca 0.70018 0.90193 0.90296 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.29982 0.09807 0.09704 1.00000
  Ca4 Ca 0.09785 0.69793 0.19765 1.00000
  Ca5 Ca 0.00000 0.00000 0.50000 1.00000
  Ca6 Ca 0.90215 0.30207 0.80235 1.00000

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