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Zr3Be3Si2

Alexandria ALEX

Alex-ID: agm005579986 · Space group: Cmcm (#63)

Basic Information

Formula
Zr3Be3Si2
Alex-ID
agm005579986
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.78
ų
Cell a
3.6868
Å
Cell b
5.2077
Å
Cell c
13.6318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Be3Si2
Zr
6.00 · 37.5%
Be
6.00 · 37.5%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-104.4827
eV
Raw total energy
-104.4827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.2840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Zr3(BeSi)2 Zr2Be17 ZrBeSi

Computed at

2023-06-05 12:19:17.211137

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: agm005579986).

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 agm005579986
data_agm005579986
_cell_length_a     3.68677
_cell_length_b     5.20770
_cell_length_c     13.63183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.73054
_cell_volume       244.78030
_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
  Zr1 Zr 0.86175 0.72351 0.40760 1.00000
  Zr2 Zr 0.13825 0.27649 0.90760 1.00000
  Zr3 Zr 0.86175 0.72351 0.09240 1.00000
  Zr4 Zr 0.13825 0.27649 0.59240 1.00000
  Zr5 Zr 0.56602 0.13205 0.25000 1.00000
  Zr6 Zr 0.43398 0.86795 0.75000 1.00000
  Be1 Be 0.57128 0.14256 0.44629 1.00000
  Be2 Be 0.42872 0.85744 0.94629 1.00000
  Be3 Be 0.57128 0.14256 0.05371 1.00000
  Be4 Be 0.42872 0.85744 0.55371 1.00000
  Be5 Be 0.29032 0.58063 0.25000 1.00000
  Be6 Be 0.70968 0.41937 0.75000 1.00000
  Si1 Si 0.84806 0.69611 0.88390 1.00000
  Si2 Si 0.15194 0.30389 0.38390 1.00000
  Si3 Si 0.84806 0.69611 0.61610 1.00000
  Si4 Si 0.15194 0.30389 0.11610 1.00000
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