Ba5(Sr2Tl)2

Alexandria ALEX

Alex-ID: agm005673561 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ba5(Sr2Tl)2

Alex-ID

agm005673561

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

1,152.50

Å³

Cell a

4.4706

Cell b

10.6406

Cell c

24.2276

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5(Sr2Tl)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0386

eV/atom

Formation energy

-0.1358

eV/atom

Corrected total energy

-45.1971

Raw total energy

-45.1971

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0027

DOS at Fermi level

27.6911

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_817_spg55

Decomposition

Ba4Tl Sr8Tl3 Ba

Computed at

2023-06-22 17:31:04.959653

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: agm005673561).

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 agm005673561
data_agm005673561
_cell_length_a     4.47055
_cell_length_b     10.64065
_cell_length_c     24.22763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1152.49809
_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 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.19618 0.21757 1.00000
  Ba4 Ba 0.00000 0.80382 0.78243 1.00000
  Ba5 Ba 0.00000 0.69618 0.28243 1.00000
  Ba6 Ba 0.00000 0.30382 0.71757 1.00000
  Ba7 Ba 0.00000 0.34350 0.39653 1.00000
  Ba8 Ba 0.00000 0.65650 0.60347 1.00000
  Ba9 Ba 0.00000 0.84350 0.10347 1.00000
  Ba10 Ba 0.00000 0.15650 0.89653 1.00000
  Sr1 Sr 0.50000 0.33019 0.55677 1.00000
  Sr2 Sr 0.50000 0.66981 0.44323 1.00000
  Sr3 Sr 0.50000 0.83019 0.94323 1.00000
  Sr4 Sr 0.50000 0.16981 0.05677 1.00000
  Sr5 Sr 0.50000 0.48093 0.84651 1.00000
  Sr6 Sr 0.50000 0.51907 0.15349 1.00000
  Sr7 Sr 0.50000 0.98093 0.65349 1.00000
  Sr8 Sr 0.50000 0.01907 0.34651 1.00000
  Tl1 Tl 0.50000 0.41702 0.28990 1.00000
  Tl2 Tl 0.50000 0.58298 0.71010 1.00000
  Tl3 Tl 0.50000 0.91702 0.21010 1.00000
  Tl4 Tl 0.50000 0.08298 0.78990 1.00000

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