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KSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007706834 · Space group: C2/c (#15)

Basic Information

Formula
KSc(H3Au)2
Alex-ID
agm007706834
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.13
ų
Cell a
6.3948
Å
Cell b
6.3948
Å
Cell c
6.8655
Å
α angle
75.07
°
β angle
75.07
°
γ angle
86.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc(H3Au)2
K
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-71.4555
eV
Raw total energy
-71.4555
eV

Electronic Structure

Indirect band gap
1.1662
eV
Direct band gap
1.1881
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

ScAu4 ScH3 KH6Au KH2Au

Computed at

2024-02-09 04:28:23

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: agm007706834).

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 agm007706834
data_agm007706834
_cell_length_a     6.39483
_cell_length_b     6.39483
_cell_length_c     6.86549
_cell_angle_alpha  75.07337
_cell_angle_beta   75.07337
_cell_angle_gamma  86.10506
_cell_volume       262.12847
_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 0.36208 0.63792 0.75000 1.00000
  K2 K 0.63792 0.36208 0.25000 1.00000
  Sc1 Sc 0.86167 0.13833 0.75000 1.00000
  Sc2 Sc 0.13833 0.86167 0.25000 1.00000
  H1 H 0.91201 0.37596 0.87338 1.00000
  H2 H 0.62404 0.08799 0.62662 1.00000
  H3 H 0.08799 0.62404 0.12662 1.00000
  H4 H 0.37596 0.91201 0.37338 1.00000
  H5 H 0.85438 0.00700 0.13506 1.00000
  H6 H 0.99300 0.14562 0.36494 1.00000
  H7 H 0.14562 0.99300 0.86494 1.00000
  H8 H 0.00700 0.85438 0.63506 1.00000
  H9 H 0.74992 0.43788 0.59068 1.00000
  H10 H 0.56212 0.25008 0.90932 1.00000
  H11 H 0.25008 0.56212 0.40932 1.00000
  H12 H 0.43788 0.74992 0.09068 1.00000
  Au1 Au 0.62074 0.88966 0.15564 1.00000
  Au2 Au 0.11034 0.37926 0.34436 1.00000
  Au3 Au 0.37926 0.11034 0.84436 1.00000
  Au4 Au 0.88966 0.62074 0.65564 1.00000
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