Navigation

HEAS Data Platform · Materials Science Database

Ba4SrMg2

Alexandria ALEX

Alex-ID: agm003464652 · Space group: R-3m (#166)

Basic Information

Formula
Ba4SrMg2
Alex-ID
agm003464652
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
388.00
ų
Cell a
6.4939
Å
Cell b
6.4939
Å
Cell c
11.2664
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SrMg2
Ba
4.00 · 57.1%
Sr
1.00 · 14.3%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
0.1579
eV/atom
Corrected total energy
-11.4647
eV
Raw total energy
-11.4647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.1585
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

SrMg2 Ba

Computed at

2022-02-17 23:27:27.991936

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: agm003464652).

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 agm003464652
data_agm003464652
_cell_length_a     6.49386
_cell_length_b     6.49386
_cell_length_c     11.26638
_cell_angle_alpha  73.25000
_cell_angle_beta   73.25000
_cell_angle_gamma  60.00000
_cell_volume       388.00243
_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 0.71948 0.71948 0.84156 1.00000
  Ba2 Ba 0.88445 0.88445 0.34664 1.00000
  Ba3 Ba 0.28052 0.28052 0.15844 1.00000
  Ba4 Ba 0.11555 0.11555 0.65336 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.60256 0.60256 0.19230 1.00000
  Mg2 Mg 0.39744 0.39744 0.80770 1.00000
Get direct link