K3VH8(Br3O2)2

Alexandria ALEX

Alex-ID: agm006309262 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

K3VH8(Br3O2)2

Alex-ID

agm006309262

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

458.01

Å³

Cell a

10.0140

Cell b

10.0140

Cell c

10.0140

α angle

143.45

β angle

129.15

γ angle

64.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3VH8(Br3O2)2

3.00 · 13.6%

1.00 · 4.5%

8.00 · 36.4%

6.00 · 27.3%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3937

eV/atom

Corrected total energy

-98.8737

Raw total energy

-94.3826

Electronic Structure

Indirect band gap

2.0102

Direct band gap

2.0820

DOS at Fermi level

0.0000

Total magnetisation

1.9192

μB

Additional Information

Prototype ID

AB3C4D6E8_0_spg71

Decomposition

K3VH8(Br3O2)2

Computed at

2024-02-22 01:47:07

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: agm006309262).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006309262
data_agm006309262
_cell_length_a     10.01401
_cell_length_b     10.01401
_cell_length_c     10.01401
_cell_angle_alpha  143.44821
_cell_angle_beta   129.15441
_cell_angle_gamma  64.23180
_cell_volume       458.01169
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.31186 0.81186 0.50000 1.00000
  K3 K 0.68814 0.18814 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20160 0.40480 0.39231 1.00000
  H2 H 0.79840 0.19072 0.20321 1.00000
  H3 H 0.98751 0.59520 0.79679 1.00000
  H4 H 0.01249 0.80928 0.60769 1.00000
  H5 H 0.01249 0.40480 0.20321 1.00000
  H6 H 0.98751 0.19072 0.39231 1.00000
  H7 H 0.79840 0.59520 0.60769 1.00000
  H8 H 0.20160 0.80928 0.79679 1.00000
  Br1 Br 0.10548 0.33630 0.76918 1.00000
  Br2 Br 0.89452 0.66370 0.23082 1.00000
  Br3 Br 0.43288 0.66370 0.76918 1.00000
  Br4 Br 0.56712 0.33630 0.23082 1.00000
  Br5 Br 0.29820 0.00000 0.29820 1.00000
  Br6 Br 0.70180 0.00000 0.70180 1.00000
  O1 O 0.08495 0.31064 0.22569 1.00000
  O2 O 0.91505 0.14074 0.22569 1.00000
  O3 O 0.91505 0.68936 0.77431 1.00000
  O4 O 0.08495 0.85926 0.77431 1.00000

Get direct link