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SrMg5Ge2

Alexandria ALEX

Alex-ID: agm005957791 · Space group: Immm (#71)

Basic Information

Formula
SrMg5Ge2
Alex-ID
agm005957791
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.03
ų
Cell a
4.3554
Å
Cell b
7.0678
Å
Cell c
7.0678
Å
α angle
70.60
°
β angle
72.05
°
γ angle
72.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg5Ge2
Sr
1.00 · 12.5%
Mg
5.00 · 62.5%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-21.1990
eV
Raw total energy
-21.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
2.2848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Sr5Mg19Ge12 SrMgGe Mg

Computed at

2023-08-28 13:07:54

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: agm005957791).

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 agm005957791
data_agm005957791
_cell_length_a     4.35540
_cell_length_b     7.06782
_cell_length_c     7.06782
_cell_angle_alpha  70.60057
_cell_angle_beta   72.05435
_cell_angle_gamma  72.05435
_cell_volume       190.03096
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.65023 0.53442 0.16512 1.00000
  Mg3 Mg 0.34977 0.46558 0.83488 1.00000
  Mg4 Mg 0.34977 0.83488 0.46558 1.00000
  Mg5 Mg 0.65023 0.16512 0.53442 1.00000
  Ge1 Ge 0.74180 0.75820 0.75820 1.00000
  Ge2 Ge 0.25820 0.24180 0.24180 1.00000
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