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Ba5Be

Alexandria ALEX

Alex-ID: agm005451035 · Space group: P-62m (#189)

Basic Information

Formula
Ba5Be
Alex-ID
agm005451035
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
291.13
ų
Cell a
7.3768
Å
Cell b
7.3768
Å
Cell c
6.1775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Be
Ba
5.00 · 83.3%
Be
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4002
eV/atom
Formation energy
0.4002
eV/atom
Corrected total energy
-10.9387
eV
Raw total energy
-10.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.3522
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Be Ba

Computed at

2023-03-18 07:34:17.677053

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: agm005451035).

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 agm005451035
data_agm005451035
_cell_length_a     7.37678
_cell_length_b     7.37678
_cell_length_c     6.17754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       291.12503
_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 0.70633 0.00000 0.00000 1.00000
  Ba2 Ba 0.29367 0.29367 0.00000 1.00000
  Ba3 Ba 0.00000 0.70633 0.00000 1.00000
  Ba4 Ba 0.66667 0.33333 0.50000 1.00000
  Ba5 Ba 0.33333 0.66667 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
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