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Ba5Sr6Ac

Alexandria ALEX

Alex-ID: agm006116568 · Space group: Immm (#71)

Basic Information

Formula
Ba5Sr6Ac
Alex-ID
agm006116568
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
687.16
ų
Cell a
6.1952
Å
Cell b
12.1018
Å
Cell c
11.4136
Å
α angle
122.03
°
β angle
105.76
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr6Ac
Sr
6.00 · 50.0%
Ac
1.00 · 8.3%
Ba
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-23.2798
eV
Raw total energy
-23.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.5944
Total magnetisation
1.0690
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ba15Sr Sr Ac

Computed at

2023-09-18 19:37:39.108384

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: agm006116568).

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 agm006116568
data_agm006116568
_cell_length_a     6.19516
_cell_length_b     12.10179
_cell_length_c     11.41362
_cell_angle_alpha  122.03222
_cell_angle_beta   105.76006
_cell_angle_gamma  90.01060
_cell_volume       687.15781
_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
  Sr1 Sr 0.83632 0.59163 0.67266 1.00000
  Sr2 Sr 0.83632 0.08104 0.67265 1.00000
  Sr3 Sr 0.50000 0.75965 0.00001 1.00000
  Sr4 Sr 0.50000 0.24035 0.99999 1.00000
  Sr5 Sr 0.16368 0.91896 0.32735 1.00000
  Sr6 Sr 0.16368 0.40837 0.32734 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.66351 0.16349 0.32699 1.00000
  Ba2 Ba 0.33448 0.33451 0.66894 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.66552 0.66549 0.33106 1.00000
  Ba5 Ba 0.33649 0.83651 0.67301 1.00000
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