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Be2Zn3

Alexandria ALEX

Alex-ID: agm005408636 · Space group: R-3m (#166)

Basic Information

Formula
Be2Zn3
Alex-ID
agm005408636
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
61.39
ų
Cell a
10.2557
Å
Cell b
10.2557
Å
Cell c
10.2557
Å
α angle
14.81
°
β angle
14.81
°
γ angle
14.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Zn3
Be
2.00 · 40.0%
Zn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
0.2464
eV/atom
Corrected total energy
-10.0553
eV
Raw total energy
-10.0553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3780
eV
DOS at Fermi level
1.6485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Zn Be

Computed at

2023-03-17 10:33:04.373518

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: agm005408636).

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 agm005408636
data_agm005408636
_cell_length_a     10.25572
_cell_length_b     10.25572
_cell_length_c     10.25572
_cell_angle_alpha  14.81131
_cell_angle_beta   14.81131
_cell_angle_gamma  14.81131
_cell_volume       61.38850
_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 0.39629 0.39629 0.39629 1.00000
  Be2 Be 0.60371 0.60371 0.60371 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.79384 0.79384 0.79384 1.00000
  Zn3 Zn 0.20616 0.20616 0.20616 1.00000
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