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ScH12Pt7

Alexandria ALEX

Alex-ID: agm005804875 · Space group: R-3 (#148)

Basic Information

Formula
ScH12Pt7
Alex-ID
agm005804875
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
208.03
ų
Cell a
6.7723
Å
Cell b
6.7723
Å
Cell c
6.7723
Å
α angle
112.50
°
β angle
112.50
°
γ angle
112.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH12Pt7
Sc
1.00 · 5.0%
H
12.00 · 60.0%
Pt
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.0788
eV/atom
Corrected total energy
-89.3999
eV
Raw total energy
-89.3998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_59_spg148

Decomposition

H3Pt ScPt3

Computed at

2023-07-09 20:39:43.811058

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: agm005804875).

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 agm005804875
data_agm005804875
_cell_length_a     6.77230
_cell_length_b     6.77230
_cell_length_c     6.77230
_cell_angle_alpha  112.49979
_cell_angle_beta   112.49978
_cell_angle_gamma  112.49979
_cell_volume       208.03268
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70201 0.14741 0.65205 1.00000
  H2 H 0.85259 0.34795 0.29799 1.00000
  H3 H 0.29447 0.21129 0.47067 1.00000
  H4 H 0.78871 0.52933 0.70553 1.00000
  H5 H 0.34795 0.29799 0.85259 1.00000
  H6 H 0.52933 0.70553 0.78871 1.00000
  H7 H 0.47067 0.29447 0.21129 1.00000
  H8 H 0.65205 0.70201 0.14741 1.00000
  H9 H 0.21129 0.47067 0.29447 1.00000
  H10 H 0.70553 0.78871 0.52933 1.00000
  H11 H 0.14741 0.65205 0.70201 1.00000
  H12 H 0.29799 0.85259 0.34795 1.00000
  Pt1 Pt 0.12004 0.65320 0.93005 1.00000
  Pt2 Pt 0.34680 0.06995 0.87996 1.00000
  Pt3 Pt 0.06995 0.87996 0.34680 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.93005 0.12004 0.65320 1.00000
  Pt6 Pt 0.65320 0.93005 0.12004 1.00000
  Pt7 Pt 0.87996 0.34680 0.06995 1.00000
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