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Sc8PtRh2

Alexandria ALEX

Alex-ID: agm006012162 · Space group: C2/m (#12)

Basic Information

Formula
Sc8PtRh2
Alex-ID
agm006012162
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.05
ų
Cell a
5.0829
Å
Cell b
7.3137
Å
Cell c
7.3138
Å
α angle
115.52
°
β angle
99.61
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8PtRh2
Sc
8.00 · 72.7%
Pt
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.5349
eV/atom
Corrected total energy
-77.3267
eV
Raw total energy
-77.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
15.4292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1977_spg12

Decomposition

Sc11Rh4 Sc57Rh13 Sc2Pt

Computed at

2023-09-30 01:01:24

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: agm006012162).

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 agm006012162
data_agm006012162
_cell_length_a     5.08290
_cell_length_b     7.31375
_cell_length_c     7.31375
_cell_angle_alpha  115.51901
_cell_angle_beta   99.60666
_cell_angle_gamma  99.60665
_cell_volume       233.04964
_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 0.59426 0.33159 0.08383 1.00000
  Sc2 Sc 0.59426 0.08383 0.33159 1.00000
  Sc3 Sc 0.18343 0.37144 0.37144 1.00000
  Sc4 Sc 0.99992 0.22370 0.78230 1.00000
  Sc5 Sc 0.99992 0.78230 0.22370 1.00000
  Sc6 Sc 0.81628 0.63468 0.63468 1.00000
  Sc7 Sc 0.40547 0.92234 0.67457 1.00000
  Sc8 Sc 0.40547 0.67457 0.92234 1.00000
  Pt1 Pt 0.00049 0.00304 0.00304 1.00000
  Rh1 Rh 0.50008 0.69734 0.30910 1.00000
  Rh2 Rh 0.50008 0.30910 0.69734 1.00000
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