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Be(ZnGa)2

Alexandria ALEX

Alex-ID: agm002963243 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be(ZnGa)2
Alex-ID
agm002963243
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
158.39
ų
Cell a
6.2952
Å
Cell b
6.2952
Å
Cell c
3.9966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(ZnGa)2
Be
2.00 · 20.0%
Zn
4.00 · 40.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2629
eV/atom
Formation energy
0.2595
eV/atom
Corrected total energy
-22.0880
eV
Raw total energy
-22.0880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Zn2Ga7 Be Zn

Computed at

2023-03-24 11:22:33.513163

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: agm002963243).

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 agm002963243
data_agm002963243
_cell_length_a     6.29525
_cell_length_b     6.29525
_cell_length_c     3.99662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.38668
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.34763 0.84763 0.00000 1.00000
  Zn2 Zn 0.84763 0.65237 0.00000 1.00000
  Zn3 Zn 0.65237 0.15237 0.00000 1.00000
  Zn4 Zn 0.15237 0.34763 0.00000 1.00000
  Ga1 Ga 0.15995 0.65995 0.50000 1.00000
  Ga2 Ga 0.65995 0.84005 0.50000 1.00000
  Ga3 Ga 0.84005 0.34005 0.50000 1.00000
  Ga4 Ga 0.34005 0.15995 0.50000 1.00000
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