MgGe3Cl8

Alexandria ALEX

Alex-ID: agm071477520 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

MgGe3Cl8

Alex-ID

agm071477520

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,330.80

Å³

Cell a

10.9995

Cell b

10.9995

Cell c

10.9995

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgGe3Cl8

4.00 · 8.3%

12.00 · 25.0%

32.00 · 66.7%

Energy & Stability

Energy above hull

0.0300

eV/atom

Formation energy

-1.4257

eV/atom

Corrected total energy

-170.3446

Raw total energy

-170.3446

Electronic Structure

Indirect band gap

3.1275

Direct band gap

3.1846

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8_21_spg212

Decomposition

GeCl2 MgCl2

Computed at

2024-09-10 06:47:33.417843

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: agm071477520).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071477520
data_agm071477520
_cell_length_a     10.99946
_cell_length_b     10.99946
_cell_length_c     10.99946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1330.80445
_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
  Mg1 Mg 0.62500 0.62500 0.62500 1.00000
  Mg2 Mg 0.87500 0.37500 0.12500 1.00000
  Mg3 Mg 0.37500 0.12500 0.87500 1.00000
  Mg4 Mg 0.12500 0.87500 0.37500 1.00000
  Ge1 Ge 0.12500 0.37018 0.87982 1.00000
  Ge2 Ge 0.37500 0.62982 0.37982 1.00000
  Ge3 Ge 0.87500 0.87018 0.62018 1.00000
  Ge4 Ge 0.62500 0.12982 0.12018 1.00000
  Ge5 Ge 0.87982 0.12500 0.37018 1.00000
  Ge6 Ge 0.37982 0.37500 0.62982 1.00000
  Ge7 Ge 0.62018 0.87500 0.87018 1.00000
  Ge8 Ge 0.12018 0.62500 0.12982 1.00000
  Ge9 Ge 0.37018 0.87982 0.12500 1.00000
  Ge10 Ge 0.62982 0.37982 0.37500 1.00000
  Ge11 Ge 0.87018 0.62018 0.87500 1.00000
  Ge12 Ge 0.12982 0.12018 0.62500 1.00000
  Cl1 Cl 0.86647 0.86647 0.86647 1.00000
  Cl2 Cl 0.63353 0.13353 0.36647 1.00000
  Cl3 Cl 0.13353 0.36647 0.63353 1.00000
  Cl4 Cl 0.36647 0.63353 0.13353 1.00000
  Cl5 Cl 0.11647 0.61647 0.88353 1.00000
  Cl6 Cl 0.38353 0.38353 0.38353 1.00000
  Cl7 Cl 0.61647 0.88353 0.11647 1.00000
  Cl8 Cl 0.88353 0.11647 0.61647 1.00000
  Cl9 Cl 0.62578 0.62929 0.85558 1.00000
  Cl10 Cl 0.87422 0.37071 0.35558 1.00000
  Cl11 Cl 0.37422 0.12929 0.64442 1.00000
  Cl12 Cl 0.12578 0.87071 0.14442 1.00000
  Cl13 Cl 0.85558 0.62578 0.62929 1.00000
  Cl14 Cl 0.35558 0.87422 0.37071 1.00000
  Cl15 Cl 0.64442 0.37422 0.12929 1.00000
  Cl16 Cl 0.14442 0.12578 0.87071 1.00000
  Cl17 Cl 0.62929 0.85558 0.62578 1.00000
  Cl18 Cl 0.37071 0.35558 0.87422 1.00000
  Cl19 Cl 0.12929 0.64442 0.37422 1.00000
  Cl20 Cl 0.87071 0.14442 0.12578 1.00000
  Cl21 Cl 0.87929 0.37578 0.89442 1.00000
  Cl22 Cl 0.62071 0.62422 0.39442 1.00000
  Cl23 Cl 0.37929 0.12422 0.10558 1.00000
  Cl24 Cl 0.12071 0.87578 0.60558 1.00000
  Cl25 Cl 0.87578 0.60558 0.12071 1.00000
  Cl26 Cl 0.12422 0.10558 0.37929 1.00000
  Cl27 Cl 0.62422 0.39442 0.62071 1.00000
  Cl28 Cl 0.37578 0.89442 0.87929 1.00000
  Cl29 Cl 0.10558 0.37929 0.12422 1.00000
  Cl30 Cl 0.60558 0.12071 0.87578 1.00000
  Cl31 Cl 0.89442 0.87929 0.37578 1.00000
  Cl32 Cl 0.39442 0.62071 0.62422 1.00000

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