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Ba3CaAl8

Alexandria ALEX

Alex-ID: agm005993585 · Space group: P3m1 (#156)

Basic Information

Formula
Ba3CaAl8
Alex-ID
agm005993585
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
302.10
ų
Cell a
6.0131
Å
Cell b
6.0131
Å
Cell c
9.6478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaAl8
Ba
3.00 · 25.0%
Ca
1.00 · 8.3%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-39.9359
eV
Raw total energy
-39.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
6.8243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

CaAl2 BaAl2

Computed at

2023-09-11 18:37:45

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: agm005993585).

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 agm005993585
data_agm005993585
_cell_length_a     6.01310
_cell_length_b     6.01309
_cell_length_c     9.64779
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00002
_cell_volume       302.10261
_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 0.66667 0.33333 0.43468 1.00000
  Ba2 Ba 0.66667 0.33333 0.06756 1.00000
  Ba3 Ba 0.00000 0.00000 0.93462 1.00000
  Ca1 Ca 1.00000 1.00000 0.56900 1.00000
  Al1 Al 0.33333 0.66667 0.49804 1.00000
  Al2 Al 0.33333 0.66667 0.98625 1.00000
  Al3 Al 0.49955 0.99910 0.74413 1.00000
  Al4 Al 0.49955 0.50045 0.74413 1.00000
  Al5 Al 0.00090 0.50045 0.74413 1.00000
  Al6 Al 0.16334 0.32667 0.25917 1.00000
  Al7 Al 0.16334 0.83666 0.25917 1.00000
  Al8 Al 0.67332 0.83666 0.25917 1.00000
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