Ba5Sr24

Alexandria ALEX

Alex-ID: agm003238043 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Ba5Sr24

Alex-ID

agm003238043

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

1,662.02

Å³

Cell a

12.9247

Cell b

12.9247

Cell c

12.9247

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5Sr24

5.00 · 17.2%

24.00 · 82.8%

Energy & Stability

Energy above hull

0.0415

eV/atom

Formation energy

0.0415

eV/atom

Corrected total energy

-48.9597

Raw total energy

-48.9597

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

38.9022

Total magnetisation

0.0220

μB

Additional Information

Prototype ID

A5B24_0_spg217

Decomposition

Ba15Sr Sr

Computed at

2021-12-23 16:04:51.060783

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: agm003238043).

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 agm003238043
data_agm003238043
_cell_length_a     12.92467
_cell_length_b     12.92467
_cell_length_c     12.92467
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47120
_cell_angle_gamma  109.47120
_cell_volume       1662.02399
_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 0.00000 0.63533 0.00000 1.00000
  Ba2 Ba 0.63533 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.63533 1.00000
  Ba4 Ba 0.36467 0.36467 0.36467 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.19081 0.37875 1.00000 1.00000
  Sr2 Sr 0.37875 0.19081 1.00000 1.00000
  Sr3 Sr 0.80919 0.80919 0.18795 1.00000
  Sr4 Sr 0.62125 0.62125 0.81205 1.00000
  Sr5 Sr 0.80919 0.18795 0.80919 1.00000
  Sr6 Sr 0.62125 0.81205 0.62125 1.00000
  Sr7 Sr 0.37875 1.00000 0.19081 1.00000
  Sr8 Sr 0.19081 1.00000 0.37875 1.00000
  Sr9 Sr 1.00000 0.37875 0.19081 1.00000
  Sr10 Sr 1.00000 0.19081 0.37875 1.00000
  Sr11 Sr 0.81205 0.62125 0.62125 1.00000
  Sr12 Sr 0.18795 0.80919 0.80919 1.00000
  Sr13 Sr 0.68028 0.40562 0.00000 1.00000
  Sr14 Sr 0.40562 0.68028 0.00000 1.00000
  Sr15 Sr 0.31972 0.31972 0.72534 1.00000
  Sr16 Sr 0.59438 0.59438 0.27466 1.00000
  Sr17 Sr 0.31972 0.72534 0.31972 1.00000
  Sr18 Sr 0.59438 0.27466 0.59438 1.00000
  Sr19 Sr 0.40562 0.00000 0.68028 1.00000
  Sr20 Sr 0.68028 0.00000 0.40562 1.00000
  Sr21 Sr 0.00000 0.40562 0.68028 1.00000
  Sr22 Sr 0.00000 0.68028 0.40562 1.00000
  Sr23 Sr 0.27466 0.59438 0.59438 1.00000
  Sr24 Sr 0.72534 0.31972 0.31972 1.00000

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