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Mg2GeBr

Alexandria ALEX

Alex-ID: agm002851685 · Space group: I-42d (#122)

Basic Information

Formula
Mg2GeBr
Alex-ID
agm002851685
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
243.87
ų
Cell a
6.4296
Å
Cell b
6.4296
Å
Cell c
7.4477
Å
α angle
64.43
°
β angle
64.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GeBr
Ge
2.00 · 25.0%
Mg
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4312
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-21.2030
eV
Raw total energy
-21.2030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8210
Total magnetisation
1.8732
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Mg2Ge Ge MgBr2

Computed at

2017-01-04 14:04:50

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: agm002851685).

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 agm002851685
data_agm002851685
_cell_length_a     6.42965
_cell_length_b     6.42965
_cell_length_c     7.44768
_cell_angle_alpha  64.42740
_cell_angle_beta   64.42740
_cell_angle_gamma  90.00000
_cell_volume       243.86530
_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
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.59956 0.12500 0.25000 1.00000
  Mg2 Mg 0.15044 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.40044 0.75000 1.00000
  Mg4 Mg 0.87500 0.84956 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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