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Zr2Sn3Rh2

Alexandria ALEX

Alex-ID: agm010059441 · Space group: P-1 (#2)

Basic Information

Formula
Zr2Sn3Rh2
Alex-ID
agm010059441
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.92
ų
Cell a
5.5128
Å
Cell b
4.5398
Å
Cell c
6.1652
Å
α angle
86.75
°
β angle
82.83
°
γ angle
67.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sn3Rh2
Zr
2.00 · 28.6%
Sn
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
-0.4605
eV/atom
Corrected total energy
-47.0312
eV
Raw total energy
-47.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
5.2032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_218_spg12

Decomposition

ZrSnRh ZrSn2 Sn2Rh

Computed at

2024-04-21 03:26:08.457072

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: agm010059441).

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 agm010059441
data_agm010059441
_cell_length_a     5.51277
_cell_length_b     4.53981
_cell_length_c     6.16523
_cell_angle_alpha  86.75254
_cell_angle_beta   82.82879
_cell_angle_gamma  67.98194
_cell_volume       141.91615
_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
  Zr1 Zr 0.81874 0.59669 0.71271 1.00000
  Zr2 Zr 0.18126 0.40331 0.28729 1.00000
  Sn1 Sn 0.41191 0.29622 0.77323 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.58809 0.70378 0.22677 1.00000
  Rh1 Rh 0.76666 0.10418 0.41010 1.00000
  Rh2 Rh 0.23334 0.89582 0.58990 1.00000
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