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Sr2AlGaW2O7

Alexandria ALEX

Alex-ID: agm005263840 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2AlGaW2O7
Alex-ID
agm005263840
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
382.10
ų
Cell a
5.5711
Å
Cell b
6.1952
Å
Cell c
11.8438
Å
α angle
106.09
°
β angle
103.20
°
γ angle
88.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlGaW2O7
Sr
4.00 · 15.4%
Al
2.00 · 7.7%
Ga
2.00 · 7.7%
W
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.5473
eV/atom
Formation energy
-2.1138
eV/atom
Corrected total energy
-196.4934
eV
Raw total energy
-169.2574
eV

Electronic Structure

Indirect band gap
1.1049
eV
Direct band gap
1.1049
eV
DOS at Fermi level
-0.0055
Total magnetisation
11.9895
μB

Additional Information

Prototype ID

ABC2D2E7_62_spg1

Decomposition

Sr7W4O19 SrGaWO5 Sr(GaO2)2 Sr4Al6WO16 W

Computed at

2023-05-10 19:43:44.707914

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: agm005263840).

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 agm005263840
data_agm005263840
_cell_length_a     5.57113
_cell_length_b     6.19521
_cell_length_c     11.84376
_cell_angle_alpha  106.08638
_cell_angle_beta   103.20495
_cell_angle_gamma  88.44258
_cell_volume       382.10371
_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 0.87794 0.82673 0.69234 1.00000
  Sr2 Sr 0.16052 0.20552 0.32105 1.00000
  Sr3 Sr 0.33813 0.36193 0.68412 1.00000
  Sr4 Sr 0.66313 0.63005 0.31810 1.00000
  Al1 Al 0.35990 0.60901 0.98031 1.00000
  Al2 Al 0.99103 0.99983 0.02895 1.00000
  Ga1 Ga 0.72533 0.17687 0.50479 1.00000
  Ga2 Ga 0.23759 0.82400 0.50385 1.00000
  W1 W 0.60558 0.06812 0.14365 1.00000
  W2 W 0.90661 0.41456 0.85673 1.00000
  W3 W 0.09503 0.54806 0.14009 1.00000
  W4 W 0.45523 0.95667 0.86058 1.00000
  O1 O 0.57026 0.61277 0.88556 1.00000
  O2 O 0.39668 0.08613 0.49914 1.00000
  O3 O 0.12894 0.79687 0.91149 1.00000
  O4 O 0.22834 0.61663 0.35444 1.00000
  O5 O 0.95269 0.88501 0.15197 1.00000
  O6 O 0.43645 0.74288 0.13803 1.00000
  O7 O 0.90303 0.91019 0.50077 1.00000
  O8 O 0.24176 0.20687 0.11858 1.00000
  O9 O 0.81538 0.36558 0.16970 1.00000
  O10 O 0.69133 0.22935 0.35441 1.00000
  O11 O 0.83514 0.40525 0.64707 1.00000
  O12 O 0.33302 0.74521 0.64738 1.00000
  O13 O 0.66578 0.13714 0.79041 1.00000
  O14 O 0.17723 0.17633 0.80831 1.00000
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