Navigation

HEAS Data Platform · Materials Science Database

BaZr4Si

Alexandria ALEX

Alex-ID: agm005453584 · Space group: F-43m (#216)

Basic Information

Formula
BaZr4Si
Alex-ID
agm005453584
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
151.40
ų
Cell a
5.9825
Å
Cell b
5.9825
Å
Cell c
5.9825
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr4Si
Ba
1.00 · 16.7%
Zr
4.00 · 66.7%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9869
eV/atom
Formation energy
0.5964
eV/atom
Corrected total energy
-37.9600
eV
Raw total energy
-37.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.2258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr2Si Ba Zr

Computed at

2023-03-21 23:31:18.877869

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: agm005453584).

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 agm005453584
data_agm005453584
_cell_length_a     5.98250
_cell_length_b     5.98250
_cell_length_c     5.98250
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       151.40275
_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
  Ba1 Ba 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.87218 0.37594 0.37594 1.00000
  Zr2 Zr 0.37594 0.37594 0.87218 1.00000
  Zr3 Zr 0.37594 0.87218 0.37594 1.00000
  Zr4 Zr 0.37594 0.37594 0.37594 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
Get direct link