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Zn3SnRh4

Alexandria ALEX

Alex-ID: agm013552909 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zn3SnRh4
Alex-ID
agm013552909
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.59
ų
Cell a
6.8608
Å
Cell b
6.8608
Å
Cell c
6.8608
Å
α angle
142.93
°
β angle
142.93
°
γ angle
53.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3SnRh4
Zn
3.00 · 37.5%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-41.0964
eV
Raw total energy
-41.0964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
2.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Zn3SnRh4

Computed at

2024-11-03 07:00:44.033833

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: agm013552909).

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 agm013552909
data_agm013552909
_cell_length_a     6.86085
_cell_length_b     6.86085
_cell_length_c     6.86085
_cell_angle_alpha  142.93252
_cell_angle_beta   142.93252
_cell_angle_gamma  53.42658
_cell_volume       116.58832
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75409 0.75409 0.00000 1.00000
  Zn3 Zn 0.24591 0.24591 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.37225 0.87225 0.50000 1.00000
  Rh2 Rh 0.62775 0.12775 0.50000 1.00000
  Rh3 Rh 0.12775 0.62775 0.50000 1.00000
  Rh4 Rh 0.87225 0.37225 0.50000 1.00000
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