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BaSrZn

Alexandria ALEX

Alex-ID: agm016498992 · Space group: C2/m (#12)

Basic Information

Formula
BaSrZn
Alex-ID
agm016498992
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.06
ų
Cell a
8.6955
Å
Cell b
8.6955
Å
Cell c
7.1000
Å
α angle
80.68
°
β angle
99.32
°
γ angle
149.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrZn
Ba
2.00 · 33.3%
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.1119
eV/atom
Corrected total energy
-10.4526
eV
Raw total energy
-10.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Sr2Zn Ba2Zn

Computed at

2025-04-16 06:00:52

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: agm016498992).

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 agm016498992
data_agm016498992
_cell_length_a     8.69545
_cell_length_b     8.69545
_cell_length_c     7.10002
_cell_angle_alpha  80.68449
_cell_angle_beta   99.31551
_cell_angle_gamma  149.94558
_cell_volume       265.05766
_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 0.58303 0.41697 0.27852 1.00000
  Ba2 Ba 0.41697 0.58303 0.72148 1.00000
  Sr1 Sr 0.83658 0.16342 0.18579 1.00000
  Sr2 Sr 0.16342 0.83658 0.81421 1.00000
  Zn1 Zn 0.76322 0.23678 0.60200 1.00000
  Zn2 Zn 0.23678 0.76322 0.39800 1.00000
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