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Ba(SrMg)3

Alexandria ALEX

Alex-ID: agm085114726 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba(SrMg)3
Alex-ID
agm085114726
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.11
ų
Cell a
7.3626
Å
Cell b
7.3626
Å
Cell c
7.3626
Å
α angle
109.83
°
β angle
109.83
°
γ angle
109.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SrMg)3
Ba
1.00 · 14.3%
Sr
3.00 · 42.9%
Mg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-11.4584
eV
Raw total energy
-11.4584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
9.6389
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C3_1_spg160

Decomposition

Ba15Sr SrMg2 Sr

Computed at

2025-03-01 07:50:19

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: agm085114726).

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 agm085114726
data_agm085114726
_cell_length_a     7.36262
_cell_length_b     7.36262
_cell_length_c     7.36262
_cell_angle_alpha  109.82782
_cell_angle_beta   109.82782
_cell_angle_gamma  109.82782
_cell_volume       303.11449
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
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