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BaBe2

Alexandria ALEX

Alex-ID: agm005451043 · Space group: Cmcm (#63)

Basic Information

Formula
BaBe2
Alex-ID
agm005451043
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.41
ų
Cell a
9.8162
Å
Cell b
9.8162
Å
Cell c
3.9262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBe2
Ba
2.00 · 33.3%
Be
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3150
eV/atom
Formation energy
0.3150
eV/atom
Corrected total energy
-16.8605
eV
Raw total energy
-16.8605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.7216
Total magnetisation
-0.3215
μB

Additional Information

Prototype ID

AB2_298_spg63

Decomposition

Be Ba

Computed at

2023-03-18 07:11:34.909777

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: agm005451043).

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 agm005451043
data_agm005451043
_cell_length_a     9.81624
_cell_length_b     9.81624
_cell_length_c     3.92625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.73936
_cell_volume       149.40708
_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 0.61147 0.38853 0.75000 1.00000
  Ba2 Ba 0.38853 0.61147 0.25000 1.00000
  Be1 Be 0.79294 0.20706 0.75000 1.00000
  Be2 Be 0.25052 0.74948 0.75000 1.00000
  Be3 Be 0.74948 0.25052 0.25000 1.00000
  Be4 Be 0.20706 0.79294 0.25000 1.00000
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