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ScCd(H4Pt)2

Alexandria ALEX

Alex-ID: agm007169376 · Space group: P1 (#1)

Basic Information

Formula
ScCd(H4Pt)2
Alex-ID
agm007169376
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.56
ų
Cell a
4.6411
Å
Cell b
4.5274
Å
Cell c
6.4314
Å
α angle
77.55
°
β angle
70.90
°
γ angle
62.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCd(H4Pt)2
Sc
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.2254
eV/atom
Corrected total energy
-48.0538
eV
Raw total energy
-48.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_195_spg5

Decomposition

ScH3 CdH6Pt ScPt3

Computed at

2025-05-28 05:45:08

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: agm007169376).

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 agm007169376
data_agm007169376
_cell_length_a     4.64108
_cell_length_b     4.52738
_cell_length_c     6.43138
_cell_angle_alpha  77.54586
_cell_angle_beta   70.89739
_cell_angle_gamma  62.12535
_cell_volume       112.56038
_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
  Sc1 Sc 0.98522 0.45462 0.51350 1.00000
  Cd1 Cd 0.03299 0.87489 0.98857 1.00000
  H1 H 0.51163 0.95056 0.50925 1.00000
  H2 H 0.14371 0.15458 0.26173 1.00000
  H3 H 0.47504 0.47299 0.51216 1.00000
  H4 H 0.33550 0.53884 0.20261 1.00000
  H5 H 0.59208 0.40360 0.84258 1.00000
  H6 H 0.84568 0.46035 0.21570 1.00000
  H7 H 0.12064 0.33215 0.84237 1.00000
  H8 H 0.94933 0.93925 0.60705 1.00000
  Pt1 Pt 0.47094 0.77849 0.27683 1.00000
  Pt2 Pt 0.53721 0.13968 0.72766 1.00000
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