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Be3Nb2Ga

Alexandria ALEX

Alex-ID: agm005684119 · Space group: Fmmm (#69)

Basic Information

Formula
Be3Nb2Ga
Alex-ID
agm005684119
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
153.94
ų
Cell a
4.8974
Å
Cell b
4.8974
Å
Cell c
7.2426
Å
α angle
105.87
°
β angle
105.87
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Nb2Ga
Be
6.00 · 50.0%
Nb
4.00 · 33.3%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.2313
eV/atom
Corrected total energy
-71.4704
eV
Raw total energy
-71.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
3.5606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Be3Nb2Ga

Computed at

2023-08-07 05:34:53.753428

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: agm005684119).

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 agm005684119
data_agm005684119
_cell_length_a     4.89743
_cell_length_b     4.89743
_cell_length_c     7.24258
_cell_angle_alpha  105.87127
_cell_angle_beta   105.87127
_cell_angle_gamma  101.01905
_cell_volume       153.93823
_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
  Be1 Be 0.32285 0.83849 0.16135 1.00000
  Be2 Be 0.16151 0.67715 0.83865 1.00000
  Be3 Be 0.67715 0.16151 0.83865 1.00000
  Be4 Be 0.83849 0.32285 0.16135 1.00000
  Be5 Be 0.16181 0.16181 0.32363 1.00000
  Be6 Be 0.83819 0.83819 0.67637 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.75537 0.75537 0.00000 1.00000
  Nb3 Nb 0.75000 0.25000 0.50000 1.00000
  Nb4 Nb 0.24463 0.24463 1.00000 1.00000
  Ga1 Ga 0.66599 0.66599 0.33199 1.00000
  Ga2 Ga 0.33401 0.33401 0.66801 1.00000
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