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CaTiMo(AsO4)3

Alexandria ALEX

Alex-ID: agm010940644 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
CaTiMo(AsO4)3
Alex-ID
agm010940644
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
550.75
ų
Cell a
9.2188
Å
Cell b
9.2188
Å
Cell c
9.2188
Å
α angle
59.74
°
β angle
59.74
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiMo(AsO4)3
Ca
2.00 · 5.6%
Ti
2.00 · 5.6%
Mo
2.00 · 5.6%
As
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-2.2806
eV/atom
Corrected total energy
-270.4525
eV
Raw total energy
-246.5355
eV

Electronic Structure

Indirect band gap
1.0431
eV
Direct band gap
1.0431
eV
DOS at Fermi level
-0.0409
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

Ca(AsO3)2 Ti2Mo(AsO6)2 MoO2 TiO2 As2O3

Computed at

2024-12-11 05:30:59

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: agm010940644).

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 agm010940644
data_agm010940644
_cell_length_a     9.21876
_cell_length_b     9.21876
_cell_length_c     9.21876
_cell_angle_alpha  59.74215
_cell_angle_beta   59.74215
_cell_angle_gamma  59.74215
_cell_volume       550.74764
_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 0.00159 0.00159 0.00159 1.00000
  Ca2 Ca 0.50159 0.50159 0.50159 1.00000
  Ti1 Ti 0.85424 0.85424 0.85424 1.00000
  Ti2 Ti 0.35424 0.35424 0.35424 1.00000
  Mo1 Mo 0.64383 0.64383 0.64383 1.00000
  Mo2 Mo 0.14383 0.14383 0.14383 1.00000
  As1 As 0.54579 0.24262 0.96254 1.00000
  As2 As 0.24262 0.96254 0.54579 1.00000
  As3 As 0.96254 0.54579 0.24262 1.00000
  As4 As 0.04579 0.46254 0.74262 1.00000
  As5 As 0.74262 0.04579 0.46254 1.00000
  As6 As 0.46254 0.74262 0.04579 1.00000
  O1 O 0.48192 0.69327 0.88316 1.00000
  O2 O 0.88316 0.48192 0.69327 1.00000
  O3 O 0.74215 0.06473 0.95401 1.00000
  O4 O 0.69327 0.88316 0.48192 1.00000
  O5 O 0.38316 0.19327 0.98192 1.00000
  O6 O 0.57357 0.40929 0.76025 1.00000
  O7 O 0.06473 0.95401 0.74215 1.00000
  O8 O 0.40929 0.76025 0.57357 1.00000
  O9 O 0.99883 0.64188 0.79653 1.00000
  O10 O 0.76025 0.57357 0.40929 1.00000
  O11 O 0.07357 0.26025 0.90929 1.00000
  O12 O 0.79653 0.99883 0.64188 1.00000
  O13 O 0.19327 0.98192 0.38316 1.00000
  O14 O 0.95401 0.74215 0.06473 1.00000
  O15 O 0.24215 0.45401 0.56473 1.00000
  O16 O 0.98192 0.38316 0.19327 1.00000
  O17 O 0.56473 0.24215 0.45401 1.00000
  O18 O 0.90929 0.07357 0.26025 1.00000
  O19 O 0.45401 0.56473 0.24215 1.00000
  O20 O 0.64188 0.79653 0.99883 1.00000
  O21 O 0.29653 0.14188 0.49883 1.00000
  O22 O 0.26025 0.90929 0.07357 1.00000
  O23 O 0.14188 0.49883 0.29653 1.00000
  O24 O 0.49883 0.29653 0.14188 1.00000
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