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SrGaGe

Alexandria ALEX

Alex-ID: agm005603598 · Space group: Imm2 (#44)

Basic Information

Formula
SrGaGe
Alex-ID
agm005603598
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
153.80
ų
Cell a
6.3967
Å
Cell b
6.3967
Å
Cell c
6.3967
Å
α angle
140.13
°
β angle
108.21
°
γ angle
85.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGaGe
Sr
2.00 · 33.3%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.5241
eV/atom
Corrected total energy
-21.8172
eV
Raw total energy
-21.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1753
eV
DOS at Fermi level
1.6711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

SrGaGe

Computed at

2023-06-20 22:44:11.656028

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: agm005603598).

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 agm005603598
data_agm005603598
_cell_length_a     6.39673
_cell_length_b     6.39673
_cell_length_c     6.39673
_cell_angle_alpha  140.12984
_cell_angle_beta   108.21124
_cell_angle_gamma  85.41026
_cell_volume       153.79638
_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 0.63937 0.00000 0.63937 1.00000
  Sr2 Sr 0.15192 0.50000 0.65192 1.00000
  Ga1 Ga 0.03489 0.71997 0.31492 1.00000
  Ga2 Ga 0.59496 0.28003 0.31492 1.00000
  Ge1 Ge 0.72171 0.74253 0.97918 1.00000
  Ge2 Ge 0.23665 0.25747 0.97918 1.00000
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