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CsTi(MoO4)2

Alexandria ALEX

Alex-ID: agm002232091 · Space group: P-3m1 (#164)

Basic Information

Formula
CsTi(MoO4)2
Alex-ID
agm002232091
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
242.25
ų
Cell a
5.7952
Å
Cell b
5.7952
Å
Cell c
8.3292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTi(MoO4)2
Cs
1.00 · 8.3%
Mo
2.00 · 16.7%
O
8.00 · 66.7%
Ti
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-2.4439
eV/atom
Corrected total energy
-99.4055
eV
Raw total energy
-86.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.8889
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Cs2Mo3O10 TiO2 MoO2

Computed at

2018-12-05 01:11:48

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: agm002232091).

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 agm002232091
data_agm002232091
_cell_length_a     5.79520
_cell_length_b     5.79520
_cell_length_c     8.32920
_cell_angle_alpha  89.99825
_cell_angle_beta   90.00175
_cell_angle_gamma  120.00196
_cell_volume       242.24928
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.33330 0.66670 0.79075 1.00000
  Mo2 Mo 0.66670 0.33330 0.20925 1.00000
  O1 O 0.16115 0.32244 0.86097 1.00000
  O2 O 0.16114 0.83886 0.86085 1.00000
  O3 O 0.67756 0.83885 0.86097 1.00000
  O4 O 0.32244 0.16115 0.13903 1.00000
  O5 O 0.66663 0.33337 0.42030 1.00000
  O6 O 0.33337 0.66663 0.57970 1.00000
  O7 O 0.83885 0.67756 0.13903 1.00000
  O8 O 0.83886 0.16114 0.13915 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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