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Ba3SrMg3

Alexandria ALEX

Alex-ID: agm005993074 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3SrMg3
Alex-ID
agm005993074
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
635.51
ų
Cell a
8.6360
Å
Cell b
8.6360
Å
Cell c
8.5549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
84.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrMg3
Ba
6.00 · 42.9%
Sr
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-24.5331
eV
Raw total energy
-24.5331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
11.8208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

SrMg2 Ba BaMg2

Computed at

2023-08-07 20:37:39.792862

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: agm005993074).

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 agm005993074
data_agm005993074
_cell_length_a     8.63595
_cell_length_b     8.63596
_cell_length_c     8.55493
_cell_angle_alpha  89.99629
_cell_angle_beta   89.99629
_cell_angle_gamma  84.91494
_cell_volume       635.51279
_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 0.22714 0.22714 0.50088 1.00000
  Ba2 Ba 0.27019 0.72981 0.50000 1.00000
  Ba3 Ba 0.72981 0.27019 0.50000 1.00000
  Ba4 Ba 0.27459 0.72541 1.00000 1.00000
  Ba5 Ba 0.72541 0.27459 0.00000 1.00000
  Ba6 Ba 0.77286 0.77286 0.49912 1.00000
  Sr1 Sr 0.22741 0.22741 0.99898 1.00000
  Sr2 Sr 0.77259 0.77259 0.00102 1.00000
  Mg1 Mg 0.99870 0.99870 0.75669 1.00000
  Mg2 Mg 0.49848 0.00019 0.24238 1.00000
  Mg3 Mg 0.00019 0.49848 0.24238 1.00000
  Mg4 Mg 0.50152 0.99981 0.75762 1.00000
  Mg5 Mg 0.99981 0.50152 0.75762 1.00000
  Mg6 Mg 0.00130 0.00130 0.24331 1.00000
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