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Ba3Be5

Alexandria ALEX

Alex-ID: agm005498520 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3Be5
Alex-ID
agm005498520
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.98
ų
Cell a
6.8018
Å
Cell b
6.8018
Å
Cell c
4.7430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Be5
Ba
3.00 · 37.5%
Be
5.00 · 62.5%

Energy & Stability

Energy above hull
0.8725
eV/atom
Formation energy
0.8725
eV/atom
Corrected total energy
-17.4192
eV
Raw total energy
-17.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
5.8401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_147_spg65

Decomposition

Be Ba

Computed at

2023-03-18 08:52:43.151010

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: agm005498520).

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 agm005498520
data_agm005498520
_cell_length_a     6.80177
_cell_length_b     6.80177
_cell_length_c     4.74304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.00730
_cell_volume       201.97800
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.75173 0.24827 0.50000 1.00000
  Ba3 Ba 0.24827 0.75173 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Be4 Be 0.14520 0.14520 0.50000 1.00000
  Be5 Be 0.85480 0.85480 0.50000 1.00000
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