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Sr3(MgGa)4

Alexandria ALEX

Alex-ID: agm005701351 · Space group: Immm (#71)

Basic Information

Formula
Sr3(MgGa)4
Alex-ID
agm005701351
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
288.46
ų
Cell a
4.6674
Å
Cell b
7.8420
Å
Cell c
9.1067
Å
α angle
115.50
°
β angle
104.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(MgGa)4
Sr
3.00 · 27.3%
Mg
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.3085
eV/atom
Corrected total energy
-26.9580
eV
Raw total energy
-26.9580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
7.7318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

SrMgGa Sr(MgGa)2

Computed at

2023-06-29 20:57:02.406232

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: agm005701351).

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 agm005701351
data_agm005701351
_cell_length_a     4.66736
_cell_length_b     7.84204
_cell_length_c     9.10669
_cell_angle_alpha  115.50338
_cell_angle_beta   104.84827
_cell_angle_gamma  89.99999
_cell_volume       288.46039
_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 0.12433 0.12433 0.24866 1.00000
  Sr2 Sr 0.87567 0.87567 0.75134 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32820 0.13577 0.65640 1.00000
  Mg2 Mg 0.67180 0.47937 0.34360 1.00000
  Mg3 Mg 0.67180 0.86423 0.34360 1.00000
  Mg4 Mg 0.32820 0.52063 0.65640 1.00000
  Ga1 Ga 0.21982 0.71982 0.43963 1.00000
  Ga2 Ga 0.78018 0.28018 0.56037 1.00000
  Ga3 Ga 0.50000 0.82752 1.00000 1.00000
  Ga4 Ga 0.50000 0.17248 0.00000 1.00000
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