Navigation

HEAS Data Platform · Materials Science Database

KVBAs2HO9

Alexandria ALEX

Alex-ID: agm006345486 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KVBAs2HO9
Alex-ID
agm006345486
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
393.87
ų
Cell a
5.4419
Å
Cell b
8.4666
Å
Cell c
8.6566
Å
α angle
88.25
°
β angle
86.61
°
γ angle
81.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVBAs2HO9
K
2.00 · 6.7%
V
2.00 · 6.7%
B
2.00 · 6.7%
As
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.1016
eV/atom
Corrected total energy
-211.1688
eV
Raw total energy
-195.1635
eV

Electronic Structure

Indirect band gap
2.1591
eV
Direct band gap
2.1959
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE2F9_0_spg2

Decomposition

KVBAs2HO9

Computed at

2025-01-14 23:30:58

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: agm006345486).

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 agm006345486
data_agm006345486
_cell_length_a     5.44185
_cell_length_b     8.46664
_cell_length_c     8.65660
_cell_angle_alpha  88.24719
_cell_angle_beta   86.61297
_cell_angle_gamma  81.68698
_cell_volume       393.86793
_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 0.72016 0.12122 0.32583 1.00000
  K2 K 0.27984 0.87878 0.67417 1.00000
  V1 V 0.27469 0.79803 0.20012 1.00000
  V2 V 0.72531 0.20197 0.79988 1.00000
  B1 B 0.10635 0.43199 0.26953 1.00000
  B2 B 0.89365 0.56801 0.73047 1.00000
  As1 As 0.22497 0.18618 0.04520 1.00000
  As2 As 0.77503 0.81382 0.95480 1.00000
  As3 As 0.19167 0.30321 0.57712 1.00000
  As4 As 0.80833 0.69679 0.42288 1.00000
  H1 H 0.37924 0.50157 0.12114 1.00000
  H2 H 0.62076 0.49843 0.87886 1.00000
  O1 O 0.48314 0.27137 0.98092 1.00000
  O2 O 0.54446 0.80199 0.35863 1.00000
  O3 O 0.25292 0.55090 0.19679 1.00000
  O4 O 0.74708 0.44910 0.80321 1.00000
  O5 O 0.45554 0.19801 0.64137 1.00000
  O6 O 0.51686 0.72863 0.01908 1.00000
  O7 O 0.94597 0.19635 0.59710 1.00000
  O8 O 0.05403 0.80365 0.40290 1.00000
  O9 O 0.97349 0.67217 0.84595 1.00000
  O10 O 0.02651 0.32783 0.15405 1.00000
  O11 O 0.94881 0.86158 0.09812 1.00000
  O12 O 0.05119 0.13842 0.90188 1.00000
  O13 O 0.87139 0.50763 0.34482 1.00000
  O14 O 0.12861 0.49237 0.65518 1.00000
  O15 O 0.67619 0.96850 0.83110 1.00000
  O16 O 0.32381 0.03150 0.16890 1.00000
  O17 O 0.73258 0.66859 0.61864 1.00000
  O18 O 0.26742 0.33141 0.38136 1.00000
Get direct link