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BaBe2

Alexandria ALEX

Alex-ID: agm005481695 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaBe2
Alex-ID
agm005481695
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
141.78
ų
Cell a
7.6577
Å
Cell b
7.6577
Å
Cell c
7.6577
Å
α angle
145.72
°
β angle
145.72
°
γ angle
49.26
°

Composition

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

Energy & Stability

Energy above hull
0.6053
eV/atom
Formation energy
0.6053
eV/atom
Corrected total energy
-15.1185
eV
Raw total energy
-15.1185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
4.2198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Be Ba

Computed at

2023-03-18 06:53:13.861459

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: agm005481695).

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 agm005481695
data_agm005481695
_cell_length_a     7.65771
_cell_length_b     7.65771
_cell_length_c     7.65771
_cell_angle_alpha  145.72360
_cell_angle_beta   145.72360
_cell_angle_gamma  49.25749
_cell_volume       141.78436
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.83384 0.33384 0.50000 1.00000
  Be2 Be 0.91616 0.91616 0.00000 1.00000
  Be3 Be 0.66616 0.16616 0.50000 1.00000
  Be4 Be 0.08384 0.08384 0.00000 1.00000
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