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KSc(H3Pt)2

Alexandria ALEX

Alex-ID: agm007691008 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KSc(H3Pt)2
Alex-ID
agm007691008
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.80
ų
Cell a
4.6281
Å
Cell b
4.6281
Å
Cell c
6.9354
Å
α angle
70.61
°
β angle
70.61
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc(H3Pt)2
K
1.00 · 10.0%
Sc
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-43.6895
eV
Raw total energy
-43.6895
eV

Electronic Structure

Indirect band gap
1.2193
eV
Direct band gap
1.5188
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

K2H8Pt ScH3 ScH3Pt ScPt3

Computed at

2024-02-08 07:20:54

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: agm007691008).

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 agm007691008
data_agm007691008
_cell_length_a     4.62808
_cell_length_b     4.62808
_cell_length_c     6.93536
_cell_angle_alpha  70.61296
_cell_angle_beta   70.61296
_cell_angle_gamma  59.98038
_cell_volume       118.80059
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41938 0.92099 0.73720 1.00000
  H2 H 0.92090 0.92090 0.73696 1.00000
  H3 H 0.07901 0.58062 0.26280 1.00000
  H4 H 0.58062 0.07901 0.26280 1.00000
  H5 H 0.07910 0.07910 0.26304 1.00000
  H6 H 0.92099 0.41938 0.73720 1.00000
  Pt1 Pt 0.70370 0.70370 0.88834 1.00000
  Pt2 Pt 0.29630 0.29630 0.11166 1.00000
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