Navigation

HEAS Data Platform · Materials Science Database

Sr2TiAgO5

Alexandria ALEX

Alex-ID: agm005149756 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2TiAgO5
Alex-ID
agm005149756
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
253.97
ų
Cell a
3.2076
Å
Cell b
7.7824
Å
Cell c
10.3974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TiAgO5
Sr
4.00 · 22.2%
Ti
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2206
eV/atom
Formation energy
-2.5757
eV/atom
Corrected total energy
-124.1954
eV
Raw total energy
-117.1725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_236_spg36

Decomposition

Sr3Ti2O7 Sr2TiO4 Sr(AgO2)2 Ag

Computed at

2023-01-17 16:55:22.975436

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: agm005149756).

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 agm005149756
data_agm005149756
_cell_length_a     3.20757
_cell_length_b     7.78235
_cell_length_c     10.39744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.89272
_cell_volume       253.97468
_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 0.87176 0.74352 0.79417 1.00000
  Sr2 Sr 0.11686 0.23371 0.69986 1.00000
  Sr3 Sr 0.12824 0.25648 0.29417 1.00000
  Sr4 Sr 0.88314 0.76629 0.19986 1.00000
  Ti1 Ti 0.77318 0.54636 0.50920 1.00000
  Ti2 Ti 0.22682 0.45364 0.00920 1.00000
  Ag1 Ag 0.53649 0.07299 0.96449 1.00000
  Ag2 Ag 0.46351 0.92701 0.46449 1.00000
  O1 O 0.34819 0.69639 0.00563 1.00000
  O2 O 0.71030 0.42060 0.88489 1.00000
  O3 O 0.49813 0.99627 0.76977 1.00000
  O4 O 0.27531 0.55063 0.63667 1.00000
  O5 O 0.90519 0.81037 0.55928 1.00000
  O6 O 0.65181 0.30361 0.50563 1.00000
  O7 O 0.28970 0.57940 0.38489 1.00000
  O8 O 0.50187 0.00373 0.26977 1.00000
  O9 O 0.72469 0.44937 0.13667 1.00000
  O10 O 0.09481 0.18963 0.05928 1.00000
Get direct link