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KCe(H4Au)2

Alexandria ALEX

Alex-ID: agm007207007 · Space group: C2/m (#12)

Basic Information

Formula
KCe(H4Au)2
Alex-ID
agm007207007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.13
ų
Cell a
4.0378
Å
Cell b
4.7421
Å
Cell c
9.2357
Å
α angle
104.13
°
β angle
89.84
°
γ angle
115.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe(H4Au)2
K
1.00 · 8.3%
Ce
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.1746
eV/atom
Corrected total energy
-41.6041
eV
Raw total energy
-41.6041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
7.8657
Total magnetisation
1.0668
μB

Additional Information

Prototype ID

ABC2D8_1390_spg5

Decomposition

KH6Au CeAu6 KH2Au CeH3

Computed at

2024-01-28 14:30:45.582912

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: agm007207007).

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 agm007207007
data_agm007207007
_cell_length_a     4.03784
_cell_length_b     4.74207
_cell_length_c     9.23572
_cell_angle_alpha  104.13184
_cell_angle_beta   89.84340
_cell_angle_gamma  115.20038
_cell_volume       154.13318
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  H1 H 0.73017 0.46369 0.09170 1.00000
  H2 H 0.03538 0.07244 0.68519 1.00000
  H3 H 0.26983 0.53631 0.90830 1.00000
  H4 H 0.55426 0.10728 0.25286 1.00000
  H5 H 0.44574 0.89272 0.74714 1.00000
  H6 H 0.20216 0.40580 0.52842 1.00000
  H7 H 0.79784 0.59420 0.47158 1.00000
  H8 H 0.96462 0.92756 0.31481 1.00000
  Au1 Au 0.75665 0.51325 0.27741 1.00000
  Au2 Au 0.24335 0.48675 0.72259 1.00000
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