Navigation

HEAS Data Platform · Materials Science Database

Sc(ZnRh)2

Alexandria ALEX

Alex-ID: agm014190819 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(ZnRh)2
Alex-ID
agm014190819
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
75.67
ų
Cell a
7.7940
Å
Cell b
7.7940
Å
Cell c
7.7940
Å
α angle
156.42
°
β angle
156.42
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(ZnRh)2
Sc
1.00 · 20.0%
Zn
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.6268
eV/atom
Corrected total energy
-26.7249
eV
Raw total energy
-26.7249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Sc2ZnRh3 Zn3Rh

Computed at

2025-04-15 21:52:30

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: agm014190819).

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 agm014190819
data_agm014190819
_cell_length_a     7.79397
_cell_length_b     7.79397
_cell_length_c     7.79397
_cell_angle_alpha  156.42389
_cell_angle_beta   156.42389
_cell_angle_gamma  33.58571
_cell_volume       75.66787
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.79815 0.79815 0.00000 1.00000
  Zn2 Zn 0.20185 0.20185 0.00000 1.00000
  Rh1 Rh 0.60898 0.60898 0.00000 1.00000
  Rh2 Rh 0.39102 0.39102 0.00000 1.00000
Get direct link