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Sr2AlCr2GaO7

Alexandria ALEX

Alex-ID: agm005238984 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2AlCr2GaO7
Alex-ID
agm005238984
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
348.53
ų
Cell a
5.1530
Å
Cell b
5.5173
Å
Cell c
12.5922
Å
α angle
96.66
°
β angle
101.34
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlCr2GaO7
Sr
4.00 · 15.4%
Al
2.00 · 7.7%
Cr
4.00 · 15.4%
Ga
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-2.6065
eV/atom
Corrected total energy
-195.9854
eV
Raw total energy
-178.1013
eV

Electronic Structure

Indirect band gap
1.1725
eV
Direct band gap
1.2710
eV
DOS at Fermi level
-0.0017
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D2E7_26_spg1

Decomposition

SrAl2O4 Sr3Ga4O9 SrCr2O4 CrGa4 Sr3Al4O9

Computed at

2023-05-10 19:49:39.557088

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: agm005238984).

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 agm005238984
data_agm005238984
_cell_length_a     5.15299
_cell_length_b     5.51729
_cell_length_c     12.59219
_cell_angle_alpha  96.66030
_cell_angle_beta   101.33807
_cell_angle_gamma  90.12493
_cell_volume       348.53228
_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 0.16878 0.22136 0.31092 1.00000
  Sr2 Sr 0.83427 0.77921 0.69111 1.00000
  Sr3 Sr 0.65168 0.68732 0.31172 1.00000
  Sr4 Sr 0.34837 0.31417 0.68984 1.00000
  Al1 Al 0.50267 0.49953 0.00070 1.00000
  Al2 Al 0.00286 0.99994 0.00090 1.00000
  Cr1 Cr 0.44654 0.88360 0.88087 1.00000
  Cr2 Cr 0.06261 0.61794 0.12028 1.00000
  Cr3 Cr 0.94265 0.38157 0.88133 1.00000
  Cr4 Cr 0.55891 0.11583 0.12068 1.00000
  Ga1 Ga 0.20284 0.81899 0.50097 1.00000
  Ga2 Ga 0.71194 0.18267 0.50105 1.00000
  O1 O 0.83503 0.30153 0.05820 1.00000
  O2 O 0.83491 0.85911 0.50268 1.00000
  O3 O 0.42170 0.46449 0.13878 1.00000
  O4 O 0.84107 0.32744 0.64297 1.00000
  O5 O 0.79022 0.03246 0.86170 1.00000
  O6 O 0.27943 0.19813 0.94293 1.00000
  O7 O 0.34078 0.14024 0.49956 1.00000
  O8 O 0.17050 0.69808 0.94345 1.00000
  O9 O 0.58341 0.53445 0.86250 1.00000
  O10 O 0.33080 0.75030 0.64292 1.00000
  O11 O 0.19296 0.67411 0.35906 1.00000
  O12 O 0.70605 0.25054 0.35889 1.00000
  O13 O 0.72603 0.80118 0.05861 1.00000
  O14 O 0.21543 0.96738 0.14036 1.00000
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