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Be5Zn

Alexandria ALEX

Alex-ID: agm005481005 · Space group: Cm (#8)

Basic Information

Formula
Be5Zn
Alex-ID
agm005481005
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
54.84
ų
Cell a
4.3935
Å
Cell b
4.3935
Å
Cell c
5.4895
Å
α angle
77.15
°
β angle
77.15
°
γ angle
32.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Zn
Be
5.00 · 83.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
0.1074
eV/atom
Corrected total energy
-19.2647
eV
Raw total energy
-19.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3732
eV
DOS at Fermi level
0.7758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Zn Be

Computed at

2023-03-18 07:23:03.114816

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: agm005481005).

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 agm005481005
data_agm005481005
_cell_length_a     4.39348
_cell_length_b     4.39348
_cell_length_c     5.48952
_cell_angle_alpha  77.15170
_cell_angle_beta   77.15170
_cell_angle_gamma  32.13666
_cell_volume       54.83576
_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 0.99885 0.99885 0.98872 1.00000
  Be2 Be 0.66859 0.66859 0.65402 1.00000
  Be3 Be 0.33761 0.33761 0.34519 1.00000
  Be4 Be 0.39339 0.39339 0.71279 1.00000
  Be5 Be 0.04862 0.04862 0.40562 1.00000
  Zn1 Zn 0.71961 0.71961 0.06031 1.00000
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