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Be2NbGa

Alexandria ALEX

Alex-ID: agm002799656 · Space group: I-42d (#122)

Basic Information

Formula
Be2NbGa
Alex-ID
agm002799656
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
109.13
ų
Cell a
6.4829
Å
Cell b
6.4829
Å
Cell c
5.2685
Å
α angle
52.03
°
β angle
52.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2NbGa
Be
4.00 · 50.0%
Nb
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5882
eV/atom
Formation energy
0.2793
eV/atom
Corrected total energy
-38.8687
eV
Raw total energy
-38.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

BeNbGa Be17Nb2 NbGa3

Computed at

2016-03-17 02:49:37

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: agm002799656).

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 agm002799656
data_agm002799656
_cell_length_a     6.48293
_cell_length_b     6.48293
_cell_length_c     5.26847
_cell_angle_alpha  52.02939
_cell_angle_beta   52.02939
_cell_angle_gamma  90.00000
_cell_volume       109.13294
_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 0.59702 0.12500 0.25000 1.00000
  Be2 Be 0.15298 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.40298 0.75000 1.00000
  Be4 Be 0.87500 0.84702 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
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