Navigation

HEAS Data Platform · Materials Science Database

KVCrH6

Alexandria ALEX

Alex-ID: agm007109899 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KVCrH6
Alex-ID
agm007109899
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
86.32
ų
Cell a
6.7749
Å
Cell b
6.7749
Å
Cell c
4.1520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVCrH6
K
1.00 · 11.1%
V
1.00 · 11.1%
Cr
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-38.9021
eV
Raw total energy
-38.9021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
2.4847
Total magnetisation
0.5857
μB

Additional Information

Prototype ID

ABCD6_769_spg38

Decomposition

KH7 K3CrH8 VH2 CrH

Computed at

2024-01-28 01:09:07.129330

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: agm007109899).

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 agm007109899
data_agm007109899
_cell_length_a     6.77491
_cell_length_b     6.77491
_cell_length_c     4.15203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.06882
_cell_volume       86.31570
_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 0.36940 0.63060 0.50000 1.00000
  V1 V 0.10997 0.89003 0.00000 1.00000
  Cr1 Cr 0.62676 0.37324 0.50000 1.00000
  H1 H 0.53535 0.46465 0.78249 1.00000
  H2 H 0.95402 0.53941 0.24528 1.00000
  H3 H 0.46059 0.04598 0.24528 1.00000
  H4 H 0.53535 0.46465 0.21751 1.00000
  H5 H 0.46059 0.04598 0.75472 1.00000
  H6 H 0.95402 0.53941 0.75472 1.00000
Get direct link