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CaAg(WO4)2

Alexandria ALEX

Alex-ID: agm002175809 · Space group: P-1 (#2)

Basic Information

Formula
CaAg(WO4)2
Alex-ID
agm002175809
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.98
ų
Cell a
5.1058
Å
Cell b
6.1024
Å
Cell c
6.2819
Å
α angle
66.39
°
β angle
69.06
°
γ angle
88.41
°

Composition

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

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-2.1276
eV/atom
Corrected total energy
-95.9559
eV
Raw total energy
-81.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

AgO CaWO4 WO3

Computed at

2018-06-16 15:48:43

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: agm002175809).

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 agm002175809
data_agm002175809
_cell_length_a     5.10576
_cell_length_b     6.10242
_cell_length_c     6.28185
_cell_angle_alpha  66.39439
_cell_angle_beta   69.06071
_cell_angle_gamma  88.40779
_cell_volume       165.97711
_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
  O1 O 0.68074 0.67791 0.19098 1.00000
  O2 O 0.73608 0.46347 0.66899 1.00000
  O3 O 0.62241 0.21973 0.20950 1.00000
  O4 O 0.83417 0.03863 0.58755 1.00000
  O5 O 0.21396 0.98309 0.13158 1.00000
  O6 O 0.26930 0.76838 0.60958 1.00000
  O7 O 0.32770 0.22654 0.59123 1.00000
  O8 O 0.11587 0.40776 0.21318 1.00000
  Ca1 Ca 0.47486 0.72334 0.90034 1.00000
  Ag1 Ag 0.97500 0.22326 0.90030 1.00000
  W1 W 0.72341 0.39517 0.41134 1.00000
  W2 W 0.22660 0.05120 0.38934 1.00000
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