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Sc2Pt3Rh

Alexandria ALEX

Alex-ID: agm005661608 · Space group: Ibam (#72)

Basic Information

Formula
Sc2Pt3Rh
Alex-ID
agm005661608
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
212.64
ų
Cell a
5.6464
Å
Cell b
5.6346
Å
Cell c
7.7833
Å
α angle
111.22
°
β angle
111.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Pt3Rh
Sc
4.00 · 33.3%
Pt
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-86.3558
eV
Raw total energy
-86.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

Sc2Pt3Rh

Computed at

2023-08-24 18:36:18.350483

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: agm005661608).

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 agm005661608
data_agm005661608
_cell_length_a     5.64637
_cell_length_b     5.63460
_cell_length_c     7.78328
_cell_angle_alpha  111.22112
_cell_angle_beta   111.26759
_cell_angle_gamma  90.00000
_cell_volume       212.64206
_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 0.41572 0.16202 0.32405 1.00000
  Sc2 Sc 0.58428 0.83798 0.67595 1.00000
  Sc3 Sc 0.09167 0.33798 0.67595 1.00000
  Sc4 Sc 0.90833 0.66202 0.32405 1.00000
  Pt1 Pt 0.38527 0.64284 0.28567 1.00000
  Pt2 Pt 0.61473 0.35716 0.71433 1.00000
  Pt3 Pt 0.09960 0.85716 0.71433 1.00000
  Pt4 Pt 0.90040 0.14284 0.28567 1.00000
  Pt5 Pt 0.50000 0.75000 0.00000 1.00000
  Pt6 Pt 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.00000 0.25000 0.00000 1.00000
  Rh2 Rh 0.00000 0.75000 0.00000 1.00000
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