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Be4Zn3

Alexandria ALEX

Alex-ID: agm005486770 · Space group: I4/mmm (#139)

Basic Information

Formula
Be4Zn3
Alex-ID
agm005486770
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
77.03
ų
Cell a
9.1942
Å
Cell b
9.1942
Å
Cell c
9.1942
Å
α angle
161.65
°
β angle
161.65
°
γ angle
26.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Zn3
Be
4.00 · 57.1%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2278
eV/atom
Formation energy
0.2278
eV/atom
Corrected total energy
-17.1448
eV
Raw total energy
-17.1448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
1.1777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Zn Be

Computed at

2023-03-17 22:37:56.283202

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: agm005486770).

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 agm005486770
data_agm005486770
_cell_length_a     9.19416
_cell_length_b     9.19416
_cell_length_c     9.19416
_cell_angle_alpha  161.64737
_cell_angle_beta   161.64737
_cell_angle_gamma  26.06797
_cell_volume       77.02558
_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 0.86727 0.86727 0.00000 1.00000
  Be2 Be 0.13273 0.13273 0.00000 1.00000
  Be3 Be 0.57205 0.57205 0.00000 1.00000
  Be4 Be 0.42795 0.42795 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.70455 0.70455 0.00000 1.00000
  Zn3 Zn 0.29545 0.29545 0.00000 1.00000
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