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Ba2Be

Alexandria ALEX

Alex-ID: agm005452213 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Be
Alex-ID
agm005452213
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.67
ų
Cell a
8.0401
Å
Cell b
8.0401
Å
Cell c
5.7102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Be
Ba
4.00 · 66.7%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3619
eV/atom
Formation energy
0.3619
eV/atom
Corrected total energy
-12.9718
eV
Raw total energy
-12.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
7.2392
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_564_spg139

Decomposition

Be Ba

Computed at

2023-03-18 07:31:23.816024

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: agm005452213).

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 agm005452213
data_agm005452213
_cell_length_a     8.04011
_cell_length_b     8.04011
_cell_length_c     5.71019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.48387
_cell_volume       244.66809
_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 0.87293 0.62725 0.75000 1.00000
  Ba2 Ba 0.12707 0.37275 0.25000 1.00000
  Ba3 Ba 0.62725 0.87293 0.75000 1.00000
  Ba4 Ba 0.37275 0.12707 0.25000 1.00000
  Be1 Be 0.25048 0.25048 0.75000 1.00000
  Be2 Be 0.74952 0.74952 0.25000 1.00000
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