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Ba2Mg12Ge7

Alexandria ALEX

Alex-ID: agm005671589 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ba2Mg12Ge7
Alex-ID
agm005671589
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
481.93
ų
Cell a
4.4660
Å
Cell b
11.1626
Å
Cell c
11.1626
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg12Ge7
Ba
2.00 · 9.5%
Mg
12.00 · 57.1%
Ge
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.3613
eV/atom
Corrected total energy
-62.8887
eV
Raw total energy
-62.8887
eV

Electronic Structure

Indirect band gap
0.0948
eV
Direct band gap
0.5087
eV
DOS at Fermi level
0.8148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

Ba2Mg12Ge7

Computed at

2023-06-21 07:50:41.589450

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: agm005671589).

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 agm005671589
data_agm005671589
_cell_length_a     4.46600
_cell_length_b     11.16263
_cell_length_c     11.16263
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       481.92844
_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 0.25765 0.33333 0.66667 1.00000
  Ba2 Ba 0.74235 0.66667 0.33333 1.00000
  Mg1 Mg 0.24850 0.62131 0.05015 1.00000
  Mg2 Mg 0.24850 0.42884 0.37869 1.00000
  Mg3 Mg 0.24850 0.94985 0.57116 1.00000
  Mg4 Mg 0.75150 0.37869 0.94985 1.00000
  Mg5 Mg 0.75150 0.57116 0.62131 1.00000
  Mg6 Mg 0.75150 0.05015 0.42884 1.00000
  Mg7 Mg 0.25684 0.11075 0.25471 1.00000
  Mg8 Mg 0.25684 0.14396 0.88925 1.00000
  Mg9 Mg 0.25684 0.74529 0.85604 1.00000
  Mg10 Mg 0.74316 0.88925 0.74529 1.00000
  Mg11 Mg 0.74316 0.85604 0.11075 1.00000
  Mg12 Mg 0.74316 0.25471 0.14396 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.24445 0.88554 0.29551 1.00000
  Ge3 Ge 0.24445 0.40997 0.11446 1.00000
  Ge4 Ge 0.24445 0.70449 0.59003 1.00000
  Ge5 Ge 0.75555 0.11446 0.70449 1.00000
  Ge6 Ge 0.75555 0.59003 0.88554 1.00000
  Ge7 Ge 0.75555 0.29551 0.40997 1.00000
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