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KCe(H3Au)2

Alexandria ALEX

Alex-ID: agm007691072 · Space group: P1 (#1)

Basic Information

Formula
KCe(H3Au)2
Alex-ID
agm007691072
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.17
ų
Cell a
4.5336
Å
Cell b
4.9244
Å
Cell c
8.3639
Å
α angle
68.75
°
β angle
72.75
°
γ angle
63.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe(H3Au)2
K
1.00 · 10.0%
Ce
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-35.6473
eV
Raw total energy
-35.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.3715
Total magnetisation
0.9567
μB

Additional Information

Prototype ID

ABC2D6_294_spg1

Decomposition

KH6Au CeAu6 KH2Au CeH3

Computed at

2025-04-28 17:49:33

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: agm007691072).

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 agm007691072
data_agm007691072
_cell_length_a     4.53361
_cell_length_b     4.92442
_cell_length_c     8.36390
_cell_angle_alpha  68.74577
_cell_angle_beta   72.75200
_cell_angle_gamma  63.89667
_cell_volume       154.16779
_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 0.50408 0.44531 0.53308 1.00000
  Ce1 Ce 0.99105 0.96045 0.01143 1.00000
  H1 H 0.93936 0.45412 0.05181 1.00000
  H2 H 0.08923 0.55809 0.30421 1.00000
  H3 H 0.52345 0.02890 0.87753 1.00000
  H4 H 0.08949 0.86784 0.74722 1.00000
  H5 H 0.89990 0.37032 0.74109 1.00000
  H6 H 0.44998 0.88551 0.19113 1.00000
  Au1 Au 0.25347 0.24048 0.22791 1.00000
  Au2 Au 0.76000 0.68898 0.81459 1.00000
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