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K5(CrH6)2

Alexandria ALEX

Alex-ID: agm005671345 · Space group: C2/m (#12)

Basic Information

Formula
K5(CrH6)2
Alex-ID
agm005671345
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.45
ų
Cell a
6.3363
Å
Cell b
6.9100
Å
Cell c
6.9100
Å
α angle
58.24
°
β angle
103.81
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(CrH6)2
K
5.00 · 26.3%
Cr
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.1255
eV/atom
Corrected total energy
-66.0183
eV
Raw total energy
-66.0183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
1.8701
Total magnetisation
4.9575
μB

Additional Information

Prototype ID

A2B5C12_120_spg12

Decomposition

CrH K3CrH7

Computed at

2023-06-23 07:02:00.255761

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: agm005671345).

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 agm005671345
data_agm005671345
_cell_length_a     6.33629
_cell_length_b     6.91002
_cell_length_c     6.91002
_cell_angle_alpha  58.24166
_cell_angle_beta   103.81462
_cell_angle_gamma  103.81462
_cell_volume       247.45237
_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 0.96400 0.24360 0.24360 1.00000
  K2 K 0.50004 0.35617 0.35617 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.49996 0.64383 0.64383 1.00000
  K5 K 0.03600 0.75640 0.75640 1.00000
  Cr1 Cr 0.00000 0.74926 0.25074 1.00000
  Cr2 Cr 1.00000 0.25074 0.74926 1.00000
  H1 H 0.91310 0.03042 0.03042 1.00000
  H2 H 0.20143 0.20919 0.64144 1.00000
  H3 H 0.20143 0.64144 0.20919 1.00000
  H4 H 0.79185 0.08254 0.65338 1.00000
  H5 H 0.79185 0.65338 0.08254 1.00000
  H6 H 0.90948 0.44366 0.44366 1.00000
  H7 H 0.09052 0.55634 0.55634 1.00000
  H8 H 0.20815 0.91746 0.34662 1.00000
  H9 H 0.20815 0.34662 0.91746 1.00000
  H10 H 0.79857 0.79081 0.35856 1.00000
  H11 H 0.79857 0.35856 0.79081 1.00000
  H12 H 0.08690 0.96958 0.96958 1.00000
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