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Ca4V3O10

Alexandria ALEX

Alex-ID: agm008296767 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4V3O10
Alex-ID
agm008296767
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.68
ų
Cell a
13.5234
Å
Cell b
13.5234
Å
Cell c
13.5234
Å
α angle
163.32
°
β angle
163.32
°
γ angle
23.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4V3O10
Ca
4.00 · 23.5%
V
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-2.9259
eV/atom
Corrected total energy
-134.6860
eV
Raw total energy
-122.6171
eV

Electronic Structure

Indirect band gap
0.3539
eV
Direct band gap
0.8426
eV
DOS at Fermi level
-0.0357
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A3B4C10_28_spg2

Decomposition

CaVO3 CaO

Computed at

2024-04-13 23:05:42

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: agm008296767).

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 agm008296767
data_agm008296767
_cell_length_a     13.52339
_cell_length_b     13.52339
_cell_length_c     13.52339
_cell_angle_alpha  163.32106
_cell_angle_beta   163.32106
_cell_angle_gamma  23.67239
_cell_volume       203.67845
_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 0.30081 0.30081 0.00000 1.00000
  Ca2 Ca 0.69919 0.69919 0.00000 1.00000
  Ca3 Ca 0.43265 0.43265 0.00000 1.00000
  Ca4 Ca 0.56735 0.56735 0.00000 1.00000
  V1 V 0.14426 0.14426 0.00000 1.00000
  V2 V 0.85574 0.85574 0.00000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21415 0.21415 0.00000 1.00000
  O2 O 0.78585 0.78585 0.00000 1.00000
  O3 O 0.64144 0.14144 0.50000 1.00000
  O4 O 0.14144 0.64144 0.50000 1.00000
  O5 O 0.35856 0.85856 0.50000 1.00000
  O6 O 0.85856 0.35856 0.50000 1.00000
  O7 O 0.07087 0.07087 0.00000 1.00000
  O8 O 0.00000 0.50000 0.50000 1.00000
  O9 O 0.92913 0.92913 0.00000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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