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HEAS Data Platform · Materials Science Database

Sc6Ni2Ag3Rh

Alexandria ALEX

Alex-ID: agm041703552 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Ni2Ag3Rh
Alex-ID
agm041703552
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.31
ų
Cell a
7.2745
Å
Cell b
7.2745
Å
Cell c
8.3315
Å
α angle
58.41
°
β angle
121.59
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ni2Ag3Rh
Sc
6.00 · 50.0%
Ni
2.00 · 16.7%
Ag
3.00 · 25.0%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.4737
eV/atom
Corrected total energy
-71.1471
eV
Raw total energy
-71.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
9.1345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sc5AgRh4 ScAg ScNi

Computed at

2024-12-06 04:56:09

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: agm041703552).

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 agm041703552
data_agm041703552
_cell_length_a     7.27454
_cell_length_b     7.27454
_cell_length_c     8.33153
_cell_angle_alpha  58.41296
_cell_angle_beta   121.58704
_cell_angle_gamma  143.18203
_cell_volume       220.30847
_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 0.42458 0.57542 0.27365 1.00000
  Sc2 Sc 0.24241 0.75759 0.72253 1.00000
  Sc3 Sc 0.57542 0.42458 0.72635 1.00000
  Sc4 Sc 0.09384 0.90616 0.27646 1.00000
  Sc5 Sc 0.75759 0.24241 0.27747 1.00000
  Sc6 Sc 0.90616 0.09384 0.72354 1.00000
  Ni1 Ni 0.33678 0.66322 0.50197 1.00000
  Ni2 Ni 0.66322 0.33678 0.49803 1.00000
  Ag1 Ag 0.16712 0.83288 0.00023 1.00000
  Ag2 Ag 0.83288 0.16712 0.99977 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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