Navigation

HEAS Data Platform · Materials Science Database

Ba2Sr4Zn

Alexandria ALEX

Alex-ID: agm017178906 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Sr4Zn
Alex-ID
agm017178906
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
350.29
ų
Cell a
19.9430
Å
Cell b
19.9430
Å
Cell c
19.9430
Å
α angle
167.87
°
β angle
167.87
°
γ angle
17.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr4Zn
Ba
2.00 · 28.6%
Sr
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.0460
eV/atom
Corrected total energy
-12.2038
eV
Raw total energy
-12.2038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
8.6559
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Ba2Zn Sr

Computed at

2025-01-07 09:10:22

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: agm017178906).

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 agm017178906
data_agm017178906
_cell_length_a     19.94297
_cell_length_b     19.94297
_cell_length_c     19.94297
_cell_angle_alpha  167.86844
_cell_angle_beta   167.86844
_cell_angle_gamma  17.18898
_cell_volume       350.29202
_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 0.04893 0.04893 0.00000 1.00000
  Ba2 Ba 0.95107 0.95107 0.00000 1.00000
  Sr1 Sr 0.21109 0.21109 0.00000 1.00000
  Sr2 Sr 0.78891 0.78891 0.00000 1.00000
  Sr3 Sr 0.36674 0.36674 0.00000 1.00000
  Sr4 Sr 0.63326 0.63326 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
Get direct link