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Be3Zn2

Alexandria ALEX

Alex-ID: agm005408637 · Space group: P-3m1 (#164)

Basic Information

Formula
Be3Zn2
Alex-ID
agm005408637
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
59.39
ų
Cell a
3.8347
Å
Cell b
3.8347
Å
Cell c
4.6637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Zn2
Be
3.00 · 60.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2920
eV/atom
Formation energy
0.2920
eV/atom
Corrected total energy
-12.2749
eV
Raw total energy
-12.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4192
eV
DOS at Fermi level
1.8743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

Zn Be

Computed at

2023-03-17 10:32:28.278203

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: agm005408637).

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 agm005408637
data_agm005408637
_cell_length_a     3.83470
_cell_length_b     3.83470
_cell_length_c     4.66367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       59.39120
_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 0.66667 0.33333 0.63903 1.00000
  Be3 Be 0.33333 0.66667 0.36097 1.00000
  Zn1 Zn 0.66667 0.33333 0.15551 1.00000
  Zn2 Zn 0.33333 0.66667 0.84449 1.00000
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