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KCuH4Rh

Alexandria ALEX

Alex-ID: agm006930331 · Space group: P1 (#1)

Basic Information

Formula
KCuH4Rh
Alex-ID
agm006930331
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.31
ų
Cell a
5.7644
Å
Cell b
5.9948
Å
Cell c
6.3647
Å
α angle
87.30
°
β angle
120.82
°
γ angle
117.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuH4Rh
K
2.00 · 14.3%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-53.2745
eV
Raw total energy
-53.2745
eV

Electronic Structure

Indirect band gap
0.3890
eV
Direct band gap
0.6907
eV
DOS at Fermi level
-0.0103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_368_spg74

Decomposition

K2CuH6Rh K(H3Rh)2 Cu

Computed at

2024-03-15 19:42:37.474887

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: agm006930331).

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 agm006930331
data_agm006930331
_cell_length_a     5.76444
_cell_length_b     5.99482
_cell_length_c     6.36468
_cell_angle_alpha  87.29742
_cell_angle_beta   120.81678
_cell_angle_gamma  117.97908
_cell_volume       161.30911
_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 0.82766 0.58548 0.51491 1.00000
  K2 K 0.36349 0.85279 0.30825 1.00000
  Cu1 Cu 0.56673 0.75667 0.93238 1.00000
  Cu2 Cu 0.06840 0.17004 0.37036 1.00000
  H1 H 0.38500 0.24614 0.07866 1.00000
  H2 H 0.55563 0.53883 0.76198 1.00000
  H3 H 0.23067 0.55204 0.92733 1.00000
  H4 H 0.06905 0.13634 0.63536 1.00000
  H5 H 0.88155 0.34769 0.09728 1.00000
  H6 H 0.38750 0.93911 0.88031 1.00000
  H7 H 0.95726 0.97906 0.09497 1.00000
  H8 H 0.66338 0.21270 0.72273 1.00000
  Rh1 Rh 0.47701 0.24358 0.84546 1.00000
  Rh2 Rh 0.05277 0.25762 0.97087 1.00000
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