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Zn3PtRh2

Alexandria ALEX

Alex-ID: agm017757014 · Space group: Cmmm (#65)

Basic Information

Formula
Zn3PtRh2
Alex-ID
agm017757014
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.28
ų
Cell a
6.8093
Å
Cell b
6.8093
Å
Cell c
6.0389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3PtRh2
Zn
6.00 · 50.0%
Pt
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.4569
eV/atom
Corrected total energy
-54.7343
eV
Raw total energy
-54.7343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
4.3634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

Zn3PtRh2

Computed at

2024-11-26 11:28:04.858170

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: agm017757014).

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 agm017757014
data_agm017757014
_cell_length_a     6.80931
_cell_length_b     6.80931
_cell_length_c     6.03889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05902
_cell_volume       168.27990
_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 0.83480 0.16520 0.74403 1.00000
  Zn2 Zn 0.50000 0.50000 0.25437 1.00000
  Zn3 Zn 0.16520 0.83480 0.25597 1.00000
  Zn4 Zn 0.83480 0.16520 0.25597 1.00000
  Zn5 Zn 0.16520 0.83480 0.74403 1.00000
  Zn6 Zn 0.50000 0.50000 0.74563 1.00000
  Pt1 Pt 0.33315 0.66685 0.00000 1.00000
  Pt2 Pt 0.66685 0.33315 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33310 0.66690 0.50000 1.00000
  Rh4 Rh 0.66690 0.33310 0.50000 1.00000
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