Zn(Pt2Rh)3

Alexandria ALEX

Alex-ID: agm005995252 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Zn(Pt2Rh)3

Alex-ID

agm005995252

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

316.73

Å³

Cell a

3.9181

Cell b

9.7576

Cell c

11.2313

α angle

132.47

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(Pt2Rh)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.1540

eV/atom

Formation energy

0.0229

eV/atom

Corrected total energy

-119.2632

Raw total energy

-119.2632

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

24.6202

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_814_spg11

Decomposition

Pt3Rh2 PtRh2 ZnPt3

Computed at

2023-09-24 04:02:06

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: agm005995252).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005995252
data_agm005995252
_cell_length_a     3.91811
_cell_length_b     9.75763
_cell_length_c     11.23126
_cell_angle_alpha  132.47052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.72730
_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 0.25000 0.38139 0.97422 1.00000
  Zn2 Zn 0.75000 0.61861 0.02578 1.00000
  Pt1 Pt 0.25000 0.23204 0.35869 1.00000
  Pt2 Pt 0.75000 0.76796 0.64131 1.00000
  Pt3 Pt 0.25000 0.84769 0.07297 1.00000
  Pt4 Pt 0.75000 0.15231 0.92703 1.00000
  Pt5 Pt 0.25000 0.01625 0.69959 1.00000
  Pt6 Pt 0.75000 0.98375 0.30041 1.00000
  Pt7 Pt 0.25000 0.74285 0.24798 1.00000
  Pt8 Pt 0.75000 0.25715 0.75202 1.00000
  Pt9 Pt 0.25000 0.48237 0.79427 1.00000
  Pt10 Pt 0.75000 0.51763 0.20573 1.00000
  Pt11 Pt 0.25000 0.29394 0.16157 1.00000
  Pt12 Pt 0.75000 0.70606 0.83843 1.00000
  Rh1 Rh 0.25000 0.11916 0.52167 1.00000
  Rh2 Rh 0.75000 0.88084 0.47833 1.00000
  Rh3 Rh 0.25000 0.64021 0.43144 1.00000
  Rh4 Rh 0.75000 0.35979 0.56856 1.00000
  Rh5 Rh 0.25000 0.91818 0.87834 1.00000
  Rh6 Rh 0.75000 0.08182 0.12166 1.00000

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