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HEAS Data Platform · Materials Science Database

CaTi3V5O16

Alexandria ALEX

Alex-ID: agm005259752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaTi3V5O16
Alex-ID
agm005259752
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.59
ų
Cell a
6.0739
Å
Cell b
6.0291
Å
Cell c
9.2672
Å
α angle
88.80
°
β angle
89.09
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi3V5O16
Ca
1.00 · 4.0%
Ti
3.00 · 12.0%
V
5.00 · 20.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-2.8508
eV/atom
Corrected total energy
-221.8802
eV
Raw total energy
-202.2336
eV

Electronic Structure

Indirect band gap
0.5913
eV
Direct band gap
0.6695
eV
DOS at Fermi level
-0.2779
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C5D16_4_spg1

Decomposition

CaV2O5 V3O5 TiO2

Computed at

2023-05-10 10:07:46.523541

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: agm005259752).

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 agm005259752
data_agm005259752
_cell_length_a     6.07393
_cell_length_b     6.02906
_cell_length_c     9.26724
_cell_angle_alpha  88.80085
_cell_angle_beta   89.08803
_cell_angle_gamma  60.25819
_cell_volume       294.59198
_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 0.33670 0.31640 0.87614 1.00000
  Ti1 Ti 0.13218 0.66563 0.22103 1.00000
  Ti2 Ti 0.18217 0.13013 0.22490 1.00000
  Ti3 Ti 0.35014 0.82677 0.69260 1.00000
  V1 V 0.34696 0.33368 0.47821 1.00000
  V2 V 0.67250 0.16490 0.21841 1.00000
  V3 V 0.67076 0.65088 0.00310 1.00000
  V4 V 0.83639 0.31693 0.70926 1.00000
  V5 V 0.84703 0.81545 0.70535 1.00000
  O1 O 0.19116 0.63508 0.61901 1.00000
  O2 O 0.05298 0.47320 0.35302 1.00000
  O3 O 0.32232 0.34386 0.11343 1.00000
  O4 O 0.01629 0.98075 0.32677 1.00000
  O5 O 0.00999 0.98064 0.80524 1.00000
  O6 O 0.17722 0.17005 0.61562 1.00000
  O7 O 0.48033 0.46589 0.35737 1.00000
  O8 O 0.46772 0.04730 0.34914 1.00000
  O9 O 0.33986 0.82601 0.11605 1.00000
  O10 O 0.66474 0.14837 0.61665 1.00000
  O11 O 0.52760 0.91648 0.83477 1.00000
  O12 O 0.56327 0.49167 0.83619 1.00000
  O13 O 0.67253 0.65192 0.59872 1.00000
  O14 O 0.83049 0.82726 0.11440 1.00000
  O15 O 0.93980 0.53256 0.83436 1.00000
  O16 O 0.84805 0.33006 0.11739 1.00000
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