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TiAg2AsO5

Alexandria ALEX

Alex-ID: agm005149754 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TiAg2AsO5
Alex-ID
agm005149754
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
293.46
ų
Cell a
3.2075
Å
Cell b
8.3296
Å
Cell c
11.1933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAg2AsO5
Ti
2.00 · 11.1%
Ag
4.00 · 22.2%
As
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-1.6608
eV/atom
Corrected total energy
-115.9704
eV
Raw total energy
-108.9475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_375_spg36

Decomposition

TiAs2O7 Ag3AsO4 TiO2 Ag

Computed at

2023-01-25 23:58:58.891208

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: agm005149754).

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 agm005149754
data_agm005149754
_cell_length_a     3.20749
_cell_length_b     8.32956
_cell_length_c     11.19335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.10085
_cell_volume       293.45723
_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
  Ti1 Ti 0.72950 0.45900 0.50342 1.00000
  Ti2 Ti 0.27050 0.54100 0.00342 1.00000
  Ag1 Ag 0.90811 0.81622 0.78378 1.00000
  Ag2 Ag 0.08832 0.17665 0.70745 1.00000
  Ag3 Ag 0.09189 0.18378 0.28378 1.00000
  Ag4 Ag 0.91168 0.82335 0.20745 1.00000
  As1 As 0.57355 0.14710 0.98945 1.00000
  As2 As 0.42645 0.85290 0.48945 1.00000
  O1 O 0.32469 0.64938 0.87337 1.00000
  O2 O 0.68098 0.36195 0.96528 1.00000
  O3 O 0.53009 0.06017 0.84675 1.00000
  O4 O 0.19072 0.38144 0.58212 1.00000
  O5 O 0.94602 0.89205 0.57236 1.00000
  O6 O 0.67531 0.35062 0.37337 1.00000
  O7 O 0.31902 0.63805 0.46528 1.00000
  O8 O 0.46991 0.93983 0.34675 1.00000
  O9 O 0.80928 0.61856 0.08212 1.00000
  O10 O 0.05398 0.10795 0.07236 1.00000
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