Navigation

HEAS Data Platform · Materials Science Database

ScAg(WO4)2

Alexandria ALEX

Alex-ID: agm002176002 · Space group: P1 (#1)

Basic Information

Formula
ScAg(WO4)2
Alex-ID
agm002176002
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.41
ų
Cell a
5.0853
Å
Cell b
6.2311
Å
Cell c
6.4123
Å
α angle
59.78
°
β angle
69.62
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAg(WO4)2
Sc
1.00 · 8.3%
O
8.00 · 66.7%
Ag
1.00 · 8.3%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-2.2654
eV/atom
Corrected total energy
-101.9400
eV
Raw total energy
-87.6197
eV

Electronic Structure

Indirect band gap
2.2998
eV
Direct band gap
2.4243
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

Ag2O WO3 Sc2WO6

Computed at

2018-06-17 03:31:15

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: agm002176002).

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 agm002176002
data_agm002176002
_cell_length_a     5.08528
_cell_length_b     6.23112
_cell_length_c     6.41227
_cell_angle_alpha  59.77533
_cell_angle_beta   69.62125
_cell_angle_gamma  89.01455
_cell_volume       161.41046
_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
  Sc1 Sc 0.41310 0.80272 0.92133 1.00000
  O1 O 0.66575 0.66574 0.13589 1.00000
  O2 O 0.73786 0.47964 0.60713 1.00000
  O3 O 0.61797 0.20254 0.20862 1.00000
  O4 O 0.82115 0.01564 0.60035 1.00000
  O5 O 0.21801 0.93710 0.17967 1.00000
  O6 O 0.26336 0.74470 0.67278 1.00000
  O7 O 0.33755 0.16810 0.63389 1.00000
  O8 O 0.14135 0.41647 0.20463 1.00000
  Ag1 Ag 0.02433 0.32733 0.84535 1.00000
  W1 W 0.72615 0.38023 0.39484 1.00000
  W2 W 0.23353 0.03829 0.39943 1.00000
Get direct link