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Ca4Ti3VO12

Alexandria ALEX

Alex-ID: agm044787116 · Space group: P-1 (#2)

Basic Information

Formula
Ca4Ti3VO12
Alex-ID
agm044787116
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.17
ų
Cell a
5.3874
Å
Cell b
5.4990
Å
Cell c
7.7021
Å
α angle
89.95
°
β angle
89.88
°
γ angle
90.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ti3VO12
Ca
4.00 · 20.0%
Ti
3.00 · 15.0%
V
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-3.4013
eV/atom
Corrected total energy
-168.3362
eV
Raw total energy
-158.2267
eV

Electronic Structure

Indirect band gap
1.0581
eV
Direct band gap
1.2043
eV
DOS at Fermi level
-0.0135
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

CaVO3 CaTiO3

Computed at

2024-11-02 05:35:35.249477

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: agm044787116).

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 agm044787116
data_agm044787116
_cell_length_a     5.38743
_cell_length_b     5.49898
_cell_length_c     7.70211
_cell_angle_alpha  89.94982
_cell_angle_beta   89.87961
_cell_angle_gamma  90.49985
_cell_volume       228.16836
_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 0.00650 0.95668 0.24972 1.00000
  Ca2 Ca 0.50998 0.54370 0.75131 1.00000
  Ca3 Ca 0.49002 0.45630 0.24869 1.00000
  Ca4 Ca 0.99350 0.04332 0.75028 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.42383 0.97929 0.74907 1.00000
  O2 O 0.78726 0.79193 0.53969 1.00000
  O3 O 0.79159 0.79258 0.96041 1.00000
  O4 O 0.29292 0.70856 0.04101 1.00000
  O5 O 0.28260 0.70554 0.45952 1.00000
  O6 O 0.92210 0.51869 0.24867 1.00000
  O7 O 0.07790 0.48131 0.75133 1.00000
  O8 O 0.71740 0.29446 0.54048 1.00000
  O9 O 0.70708 0.29144 0.95899 1.00000
  O10 O 0.20841 0.20742 0.03959 1.00000
  O11 O 0.21274 0.20807 0.46031 1.00000
  O12 O 0.57617 0.02071 0.25093 1.00000
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