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Sc6NiPt3Rh2

Alexandria ALEX

Alex-ID: agm044285333 · Space group: P2/m (#10)

Basic Information

Formula
Sc6NiPt3Rh2
Alex-ID
agm044285333
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
208.21
ų
Cell a
7.3133
Å
Cell b
3.2208
Å
Cell c
9.2820
Å
α angle
90.00
°
β angle
107.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6NiPt3Rh2
Sc
6.00 · 50.0%
Ni
1.00 · 8.3%
Pt
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.0319
eV/atom
Corrected total energy
-89.1223
eV
Raw total energy
-89.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
7.1467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_519_spg2

Decomposition

Sc6PtRh5 Sc2PtRh Sc3NiPt2

Computed at

2025-03-07 12:17:00

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: agm044285333).

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 agm044285333
data_agm044285333
_cell_length_a     7.31326
_cell_length_b     3.22082
_cell_length_c     9.28201
_cell_angle_alpha  90.00000
_cell_angle_beta   107.76699
_cell_angle_gamma  90.00000
_cell_volume       208.20681
_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 0.67502 0.00000 0.91698 1.00000
  Sc2 Sc 0.33623 0.00000 0.58215 1.00000
  Sc3 Sc 0.32498 0.00000 0.08302 1.00000
  Sc4 Sc 0.99986 0.00000 0.24591 1.00000
  Sc5 Sc 0.00014 0.00000 0.75409 1.00000
  Sc6 Sc 0.66377 0.00000 0.41785 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.66156 0.50000 0.16614 1.00000
  Pt3 Pt 0.33844 0.50000 0.83386 1.00000
  Rh1 Rh 0.66940 0.50000 0.66680 1.00000
  Rh2 Rh 0.33060 0.50000 0.33320 1.00000
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