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BeZn(SiAs2)2

Alexandria ALEX

Alex-ID: agm030802196 · Space group: I-42m (#121)

Basic Information

Formula
BeZn(SiAs2)2
Alex-ID
agm030802196
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
165.39
ų
Cell a
6.7307
Å
Cell b
6.7307
Å
Cell c
6.7307
Å
α angle
131.93
°
β angle
131.93
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZn(SiAs2)2
Be
1.00 · 12.5%
Zn
1.00 · 12.5%
Si
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-35.8887
eV
Raw total energy
-35.8887
eV

Electronic Structure

Indirect band gap
0.3602
eV
Direct band gap
0.5605
eV
DOS at Fermi level
0.0584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_883_spg5

Decomposition

ZnSiAs2 BeSiAs2

Computed at

2025-02-22 20:23:01

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: agm030802196).

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 agm030802196
data_agm030802196
_cell_length_a     6.73074
_cell_length_b     6.73074
_cell_length_c     6.73074
_cell_angle_alpha  131.93093
_cell_angle_beta   131.93093
_cell_angle_gamma  70.33814
_cell_volume       165.39226
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  As1 As 0.11534 0.64500 0.00000 1.00000
  As2 As 0.88466 0.88466 0.52966 1.00000
  As3 As 0.35500 0.35500 0.47034 1.00000
  As4 As 0.64500 0.11534 0.00000 1.00000
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