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Be8GaN6

Alexandria ALEX

Alex-ID: agm006044367 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
Be8GaN6
Alex-ID
agm006044367
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
225.80
ų
Cell a
5.1573
Å
Cell b
5.1573
Å
Cell c
9.8026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8GaN6
Be
16.00 · 53.3%
Ga
2.00 · 6.7%
N
12.00 · 40.0%

Energy & Stability

Energy above hull
0.2944
eV/atom
Formation energy
-0.8625
eV/atom
Corrected total energy
-186.9822
eV
Raw total energy
-186.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1175
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_10_spg185

Decomposition

GaN Ga Be3N2

Computed at

2023-08-31 00:18:09.173236

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: agm006044367).

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 agm006044367
data_agm006044367
_cell_length_a     5.15730
_cell_length_b     5.15730
_cell_length_c     9.80260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       225.79623
_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 0.69223 0.69223 0.27464 1.00000
  Be2 Be 0.58812 0.58812 0.61449 1.00000
  Be3 Be 0.41188 0.41188 0.11449 1.00000
  Be4 Be 0.30777 0.30777 0.77464 1.00000
  Be5 Be 0.66667 0.33333 0.91538 1.00000
  Be6 Be 0.66667 0.33333 0.41538 1.00000
  Be7 Be 0.30777 0.00000 0.27464 1.00000
  Be8 Be 0.41188 0.00000 0.61449 1.00000
  Be9 Be 0.58812 0.00000 0.11449 1.00000
  Be10 Be 0.00000 0.69223 0.77464 1.00000
  Be11 Be 0.69223 0.00000 0.77464 1.00000
  Be12 Be 0.00000 0.58812 0.11449 1.00000
  Be13 Be 0.33333 0.66667 0.41538 1.00000
  Be14 Be 0.33333 0.66667 0.91538 1.00000
  Be15 Be 1.00000 0.41188 0.61449 1.00000
  Be16 Be 1.00000 0.30777 0.27464 1.00000
  Ga1 Ga 0.00000 0.00000 0.49487 1.00000
  Ga2 Ga 0.00000 0.00000 0.99487 1.00000
  N1 N 0.63868 0.63868 0.44547 1.00000
  N2 N 0.36132 0.36132 0.94547 1.00000
  N3 N 0.66667 0.33333 0.70375 1.00000
  N4 N 0.00000 0.00000 0.70873 1.00000
  N5 N 0.00000 0.00000 0.20873 1.00000
  N6 N 0.66667 0.33333 0.20375 1.00000
  N7 N 0.36132 0.00000 0.44547 1.00000
  N8 N 0.00000 0.63868 0.94547 1.00000
  N9 N 0.63868 0.00000 0.94547 1.00000
  N10 N 0.33333 0.66667 0.20375 1.00000
  N11 N 0.33333 0.66667 0.70375 1.00000
  N12 N 1.00000 0.36132 0.44547 1.00000
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