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KSc(H4Au)2

Alexandria ALEX

Alex-ID: agm007206548 · Space group: P-1 (#2)

Basic Information

Formula
KSc(H4Au)2
Alex-ID
agm007206548
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.66
ų
Cell a
3.8580
Å
Cell b
3.9670
Å
Cell c
9.6244
Å
α angle
98.53
°
β angle
97.17
°
γ angle
107.51
°

Composition

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

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-41.3687
eV
Raw total energy
-41.3687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1489
eV
DOS at Fermi level
1.8600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1176_spg166

Decomposition

ScAu4 ScH3 KH6Au KH2Au

Computed at

2024-01-28 14:00:09.730940

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: agm007206548).

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 agm007206548
data_agm007206548
_cell_length_a     3.85800
_cell_length_b     3.96705
_cell_length_c     9.62438
_cell_angle_alpha  98.52535
_cell_angle_beta   97.16853
_cell_angle_gamma  107.51483
_cell_volume       136.65951
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  H1 H 0.90390 0.39291 0.81355 1.00000
  H2 H 0.43043 0.42324 0.39047 1.00000
  H3 H 0.09610 0.60709 0.18645 1.00000
  H4 H 0.42249 0.91134 0.80643 1.00000
  H5 H 0.57751 0.08866 0.19357 1.00000
  H6 H 0.95883 0.94196 0.38886 1.00000
  H7 H 0.04117 0.05804 0.61114 1.00000
  H8 H 0.56957 0.57676 0.60953 1.00000
  Au1 Au 0.22235 0.49634 0.71119 1.00000
  Au2 Au 0.77765 0.50366 0.28881 1.00000
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