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BaSr5Mg6

Alexandria ALEX

Alex-ID: agm006113690 · Space group: Cmmm (#65)

Basic Information

Formula
BaSr5Mg6
Alex-ID
agm006113690
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
448.92
ų
Cell a
5.9865
Å
Cell b
8.3852
Å
Cell c
9.4306
Å
α angle
90.00
°
β angle
71.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr5Mg6
Sr
5.00 · 41.7%
Mg
6.00 · 50.0%
Ba
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-20.5854
eV
Raw total energy
-20.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ba15Sr SrMg2 Sr

Computed at

2023-08-31 20:51:43.270201

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: agm006113690).

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 agm006113690
data_agm006113690
_cell_length_a     5.98654
_cell_length_b     8.38522
_cell_length_c     9.43057
_cell_angle_alpha  90.00015
_cell_angle_beta   71.49418
_cell_angle_gamma  90.00048
_cell_volume       448.92071
_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
  Sr1 Sr 0.66544 0.50000 0.66912 1.00000
  Sr2 Sr 0.33238 0.00000 0.33524 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66762 1.00000 0.66476 1.00000
  Sr5 Sr 0.33456 0.50000 0.33088 1.00000
  Mg1 Mg 0.83154 0.74456 0.33690 1.00000
  Mg2 Mg 0.83156 0.25544 0.33690 1.00000
  Mg3 Mg 0.50002 0.25442 1.00000 1.00000
  Mg4 Mg 0.49998 0.74558 0.00000 1.00000
  Mg5 Mg 0.16844 0.74456 0.66310 1.00000
  Mg6 Mg 0.16846 0.25544 0.66310 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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