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Ba4Sr3Ac2

Alexandria ALEX

Alex-ID: agm005666166 · Space group: P3m1 (#156)

Basic Information

Formula
Ba4Sr3Ac2
Alex-ID
agm005666166
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
493.20
ų
Cell a
4.2093
Å
Cell b
4.2093
Å
Cell c
32.1426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr3Ac2
Ba
4.00 · 44.4%
Sr
3.00 · 33.3%
Ac
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
0.0914
eV/atom
Corrected total energy
-20.1539
eV
Raw total energy
-20.1539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
13.9319
Total magnetisation
0.0167
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Ba15Sr Sr Ac

Computed at

2023-06-29 01:03:37.912884

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: agm005666166).

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 agm005666166
data_agm005666166
_cell_length_a     4.20925
_cell_length_b     4.20925
_cell_length_c     32.14256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       493.19728
_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 0.00000 0.54676 1.00000
  Ba2 Ba 0.66667 0.33333 0.43119 1.00000
  Ba3 Ba 0.66667 0.33333 0.20574 1.00000
  Ba4 Ba 1.00000 0.00000 0.77251 1.00000
  Sr1 Sr 1.00000 0.00000 0.98105 1.00000
  Sr2 Sr 0.00000 0.00000 0.31845 1.00000
  Sr3 Sr 0.66667 0.33333 0.65899 1.00000
  Ac1 Ac 0.66667 0.33333 0.08421 1.00000
  Ac2 Ac 0.66667 0.33333 0.87826 1.00000
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