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KCaH4Au

Alexandria ALEX

Alex-ID: agm007657229 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KCaH4Au
Alex-ID
agm007657229
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.58
ų
Cell a
5.3932
Å
Cell b
5.4295
Å
Cell c
8.8819
Å
α angle
90.00
°
β angle
119.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaH4Au
K
2.00 · 14.3%
Ca
2.00 · 14.3%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.4169
eV/atom
Corrected total energy
-44.5184
eV
Raw total energy
-44.5184
eV

Electronic Structure

Indirect band gap
2.6962
eV
Direct band gap
2.7069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_121_spg20

Decomposition

KH2Au CaH2

Computed at

2025-05-26 22:31:00

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: agm007657229).

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 agm007657229
data_agm007657229
_cell_length_a     5.39321
_cell_length_b     5.42951
_cell_length_c     8.88193
_cell_angle_alpha  90.00000
_cell_angle_beta   119.40417
_cell_angle_gamma  90.00000
_cell_volume       226.58041
_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 0.84678 0.25000 0.61131 1.00000
  K2 K 0.15322 0.75000 0.38869 1.00000
  Ca1 Ca 0.74135 0.25000 0.01536 1.00000
  Ca2 Ca 0.25865 0.75000 0.98464 1.00000
  H1 H 0.38309 0.49857 0.78068 1.00000
  H2 H 0.61691 0.99857 0.21932 1.00000
  H3 H 0.61691 0.50143 0.21932 1.00000
  H4 H 0.38309 0.00143 0.78068 1.00000
  H5 H 0.19225 0.25000 0.30008 1.00000
  H6 H 0.80775 0.75000 0.69992 1.00000
  H7 H 0.15263 0.25000 0.96233 1.00000
  H8 H 0.84737 0.75000 0.03767 1.00000
  Au1 Au 0.38788 0.25000 0.19365 1.00000
  Au2 Au 0.61212 0.75000 0.80635 1.00000
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