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HEAS Data Platform · Materials Science Database

CaV6O11F

Alexandria ALEX

Alex-ID: agm005229757 · Space group: P1 (#1)

Basic Information

Formula
CaV6O11F
Alex-ID
agm005229757
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.05
ų
Cell a
5.1223
Å
Cell b
5.2041
Å
Cell c
10.1113
Å
α angle
90.05
°
β angle
99.63
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV6O11F
Ca
1.00 · 5.3%
V
6.00 · 31.6%
O
11.00 · 57.9%
F
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-2.4647
eV/atom
Corrected total energy
-159.5037
eV
Raw total energy
-141.6865
eV

Electronic Structure

Indirect band gap
0.6630
eV
Direct band gap
0.8786
eV
DOS at Fermi level
-0.1555
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC6D11_11_spg1

Decomposition

V3O5 Ca2V2O7 CaF2 VO2

Computed at

2023-05-07 23:05:44.974409

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: agm005229757).

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 agm005229757
data_agm005229757
_cell_length_a     5.12230
_cell_length_b     5.20409
_cell_length_c     10.11127
_cell_angle_alpha  90.05223
_cell_angle_beta   99.62844
_cell_angle_gamma  106.06284
_cell_volume       255.04690
_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 0.19113 0.76239 0.31533 1.00000
  V1 V 0.10339 0.93185 0.95306 1.00000
  V2 V 0.93840 0.95289 0.66799 1.00000
  V3 V 0.89707 0.14169 0.37915 1.00000
  V4 V 0.62215 0.36642 0.84359 1.00000
  V5 V 0.54478 0.58467 0.11611 1.00000
  V6 V 0.44561 0.30107 0.55380 1.00000
  O1 O 0.18982 0.79974 0.82246 1.00000
  O2 O 0.11700 0.94264 0.50844 1.00000
  O3 O 0.25214 0.76629 0.09354 1.00000
  O4 O 0.75529 0.67737 0.96748 1.00000
  O5 O 0.72206 0.61107 0.66773 1.00000
  O6 O 0.74439 0.84869 0.25778 1.00000
  O7 O 0.37114 0.25498 0.99421 1.00000
  O8 O 0.28833 0.25879 0.71227 1.00000
  O9 O 0.26598 0.38123 0.38280 1.00000
  O10 O 0.84973 0.11836 0.83538 1.00000
  O11 O 0.71259 0.11431 0.53269 1.00000
  F1 F 0.79455 0.38001 0.22476 1.00000
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