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Ca2TiWO6

Alexandria ALEX

Alex-ID: agm005506975 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2TiWO6
Alex-ID
agm005506975
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.63
ų
Cell a
5.5790
Å
Cell b
5.5790
Å
Cell c
5.6292
Å
α angle
59.00
°
β angle
59.00
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TiWO6
Ca
2.00 · 20.0%
Ti
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-3.0587
eV/atom
Corrected total energy
-85.1889
eV
Raw total energy
-76.6241
eV

Electronic Structure

Indirect band gap
0.6908
eV
Direct band gap
1.2501
eV
DOS at Fermi level
-0.0211
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_234_spg5

Decomposition

Ca2Ti3O8 CaWO4 Ca3WO6 W

Computed at

2023-03-20 12:22:58.399015

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: agm005506975).

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 agm005506975
data_agm005506975
_cell_length_a     5.57904
_cell_length_b     5.57904
_cell_length_c     5.62917
_cell_angle_alpha  59.00189
_cell_angle_beta   59.00189
_cell_angle_gamma  59.60027
_cell_volume       121.63014
_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
  Ca1 Ca 0.25229 0.25229 0.24745 1.00000
  Ca2 Ca 0.75255 0.75255 0.78298 1.00000
  Ti1 Ti 0.50244 0.50244 0.51518 1.00000
  W1 W 0.00243 0.00243 0.01519 1.00000
  O1 O 0.25758 0.25758 0.66255 1.00000
  O2 O 0.74731 0.74731 0.36784 1.00000
  O3 O 0.19965 0.69425 0.81104 1.00000
  O4 O 0.69425 0.19965 0.81104 1.00000
  O5 O 0.31065 0.80524 0.21929 1.00000
  O6 O 0.80524 0.31065 0.21929 1.00000
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