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Sc8Zn5Rh3

Alexandria ALEX

Alex-ID: agm044013944 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc8Zn5Rh3
Alex-ID
agm044013944
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
289.44
ų
Cell a
6.6228
Å
Cell b
6.6228
Å
Cell c
6.5990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Zn5Rh3
Sc
8.00 · 50.0%
Zn
5.00 · 31.3%
Rh
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.6054
eV/atom
Corrected total energy
-88.7835
eV
Raw total energy
-88.7835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_37_spg123

Decomposition

Sc5ZnRh4 Sc6Zn5Rh

Computed at

2024-12-23 13:22:34

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: agm044013944).

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 agm044013944
data_agm044013944
_cell_length_a     6.62281
_cell_length_b     6.62281
_cell_length_c     6.59901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.44331
_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 0.74590 0.25410 0.26091 1.00000
  Sc2 Sc 0.74590 0.74590 0.26091 1.00000
  Sc3 Sc 0.74590 0.74590 0.73909 1.00000
  Sc4 Sc 0.25410 0.74590 0.26091 1.00000
  Sc5 Sc 0.74590 0.25410 0.73909 1.00000
  Sc6 Sc 0.25410 0.25410 0.26091 1.00000
  Sc7 Sc 0.25410 0.25410 0.73909 1.00000
  Sc8 Sc 0.25410 0.74590 0.73909 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Zn5 Zn 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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