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KH7C2

Alexandria ALEX

Alex-ID: agm006201502 · Space group: P1 (#1)

Basic Information

Formula
KH7C2
Alex-ID
agm006201502
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.40
ų
Cell a
10.0461
Å
Cell b
10.3485
Å
Cell c
7.0116
Å
α angle
147.91
°
β angle
28.90
°
γ angle
155.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
K
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-44.9371
eV
Raw total energy
-44.9371
eV

Electronic Structure

Indirect band gap
1.8812
eV
Direct band gap
1.9401
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_862_spg1

Decomposition

H4C KH KC8

Computed at

2023-10-26 22:35:54

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: agm006201502).

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 agm006201502
data_agm006201502
_cell_length_a     10.04613
_cell_length_b     10.34848
_cell_length_c     7.01160
_cell_angle_alpha  147.90658
_cell_angle_beta   28.89972
_cell_angle_gamma  155.71143
_cell_volume       140.39516
_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
  H1 H 0.93804 0.85486 0.32218 1.00000
  H2 H 0.85832 0.80494 0.73583 1.00000
  H3 H 0.46212 0.42350 0.85146 1.00000
  H4 H 0.37140 0.15313 0.04096 1.00000
  H5 H 0.55702 0.78902 0.25249 1.00000
  H6 H 0.29332 0.21201 0.45046 1.00000
  H7 H 0.84256 0.71621 0.89278 1.00000
  C1 C 0.23845 0.02771 0.18862 1.00000
  C2 C 0.68014 0.68328 0.93278 1.00000
  K1 K 0.99102 0.39274 0.80061 1.00000
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