Navigation

HEAS Data Platform · Materials Science Database

Ba8SrMg2

Alexandria ALEX

Alex-ID: agm005862986 · Space group: C2/m (#12)

Basic Information

Formula
Ba8SrMg2
Alex-ID
agm005862986
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.68
ų
Cell a
6.4089
Å
Cell b
10.0532
Å
Cell c
10.6710
Å
α angle
67.10
°
β angle
72.48
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8SrMg2
Ba
8.00 · 72.7%
Sr
1.00 · 9.1%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-20.0848
eV
Raw total energy
-20.0848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_341_spg12

Decomposition

SrMg2 Ba

Computed at

2023-10-20 10:15:42

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: agm005862986).

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 agm005862986
data_agm005862986
_cell_length_a     6.40890
_cell_length_b     10.05315
_cell_length_c     10.67101
_cell_angle_alpha  67.10309
_cell_angle_beta   72.48167
_cell_angle_gamma  89.94169
_cell_volume       598.68411
_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 0.88391 0.51861 0.20266 1.00000
  Ba2 Ba 0.18832 0.95328 0.59223 1.00000
  Ba3 Ba 0.33966 0.76305 0.28803 1.00000
  Ba4 Ba 0.44314 0.26530 0.08206 1.00000
  Ba5 Ba 0.65949 0.23745 0.65137 1.00000
  Ba6 Ba 0.81038 0.04726 0.34718 1.00000
  Ba7 Ba 0.11532 0.48195 0.73669 1.00000
  Ba8 Ba 0.55570 0.73527 0.85728 1.00000
  Sr1 Sr 0.99934 0.00028 0.96969 1.00000
  Mg1 Mg 0.27975 0.34900 0.41612 1.00000
  Mg2 Mg 0.71965 0.65139 0.52335 1.00000
Get direct link