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KCu2H8S

Alexandria ALEX

Alex-ID: agm007206465 · Space group: P-1 (#2)

Basic Information

Formula
KCu2H8S
Alex-ID
agm007206465
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.10
ų
Cell a
6.0702
Å
Cell b
5.4568
Å
Cell c
6.8553
Å
α angle
75.18
°
β angle
60.19
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2H8S
K
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-41.4211
eV
Raw total energy
-40.7576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_799_spg2

Decomposition

KH3S CuH4 Cu

Computed at

2024-01-28 20:01:01.302306

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: agm007206465).

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 agm007206465
data_agm007206465
_cell_length_a     6.07025
_cell_length_b     5.45678
_cell_length_c     6.85532
_cell_angle_alpha  75.17916
_cell_angle_beta   60.19049
_cell_angle_gamma  104.49596
_cell_volume       170.09834
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.81793 0.50258 0.67617 1.00000
  Cu2 Cu 0.18207 0.49742 0.32383 1.00000
  H1 H 0.07081 0.73608 0.37717 1.00000
  H2 H 0.06094 0.50937 0.00580 1.00000
  H3 H 0.92919 0.26392 0.62283 1.00000
  H4 H 0.46542 0.48737 0.46712 1.00000
  H5 H 0.53458 0.51263 0.53288 1.00000
  H6 H 0.46570 0.01214 0.46753 1.00000
  H7 H 0.53430 0.98786 0.53247 1.00000
  H8 H 0.93906 0.49063 0.99420 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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