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BaAc11

Alexandria ALEX

Alex-ID: agm005539773 · Space group: P6/mmm (#191)

Basic Information

Formula
BaAc11
Alex-ID
agm005539773
Elements
2
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
562.43
ų
Cell a
3.9723
Å
Cell b
12.7864
Å
Cell c
12.7864
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc11
Ba
1.00 · 8.3%
Ac
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-46.5483
eV
Raw total energy
-46.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6144
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB11_5_spg191

Decomposition

Ac Ba

Computed at

2023-05-29 15:10:37.674086

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: agm005539773).

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 agm005539773
data_agm005539773
_cell_length_a     3.97234
_cell_length_b     12.78636
_cell_length_c     12.78637
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       562.43364
_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 0.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Ac4 Ac 0.50000 0.17936 0.35871 1.00000
  Ac5 Ac 0.50000 0.35871 0.17936 1.00000
  Ac6 Ac 0.50000 0.82064 0.17936 1.00000
  Ac7 Ac 0.50000 0.17936 0.82064 1.00000
  Ac8 Ac 0.50000 0.64129 0.82064 1.00000
  Ac9 Ac 0.50000 0.82064 0.64129 1.00000
  Ac10 Ac 0.00000 0.66667 0.33333 1.00000
  Ac11 Ac 0.00000 0.33333 0.66667 1.00000
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