YAg(WO4)2

Alexandria ALEX

Alex-ID: agm003232000 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

YAg(WO4)2

Alex-ID

agm003232000

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

326.93

Å³

Cell a

6.0381

Cell b

5.2366

Cell c

11.4595

α angle

64.46

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YAg(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0073

eV/atom

Formation energy

-2.3505

eV/atom

Corrected total energy

-206.1852

Raw total energy

-177.5446

Electronic Structure

Indirect band gap

2.1301

Direct band gap

2.2685

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

YAg(WO4)2

Computed at

2021-12-11 12:30:35.920721

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: agm003232000).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003232000
data_agm003232000
_cell_length_a     6.03807
_cell_length_b     5.23659
_cell_length_c     11.45953
_cell_angle_alpha  64.46078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.93375
_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
  Y1 Y 0.67441 0.50000 0.25000 1.00000
  Y2 Y 0.32559 0.50000 0.75000 1.00000
  Ag1 Ag 0.31475 0.00000 0.25000 1.00000
  Ag2 Ag 0.68525 0.00000 0.75000 1.00000
  W1 W 0.16520 0.74205 0.00396 1.00000
  W2 W 0.16520 0.25795 0.49604 1.00000
  W3 W 0.83480 0.25795 0.99604 1.00000
  W4 W 0.83480 0.74205 0.50396 1.00000
  O1 O 0.37493 0.25778 0.38053 1.00000
  O2 O 0.37493 0.74222 0.11947 1.00000
  O3 O 0.62507 0.74222 0.61947 1.00000
  O4 O 0.62507 0.25778 0.88053 1.00000
  O5 O 0.90901 0.64954 0.89740 1.00000
  O6 O 0.90901 0.35046 0.60260 1.00000
  O7 O 0.09099 0.35046 0.10260 1.00000
  O8 O 0.09099 0.64954 0.39740 1.00000
  O9 O 0.65209 0.73116 0.37791 1.00000
  O10 O 0.65209 0.26884 0.12209 1.00000
  O11 O 0.34791 0.26884 0.62209 1.00000
  O12 O 0.34791 0.73116 0.87791 1.00000
  O13 O 0.89397 0.15908 0.40414 1.00000
  O14 O 0.10603 0.84092 0.59586 1.00000
  O15 O 0.89397 0.84092 0.09586 1.00000
  O16 O 0.10603 0.15908 0.90414 1.00000

Get direct link