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Zr3In3PtRh2

Alexandria ALEX

Alex-ID: agm031833242 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Zr3In3PtRh2
Alex-ID
agm031833242
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.57
ų
Cell a
7.6560
Å
Cell b
7.6560
Å
Cell c
3.4386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In3PtRh2
Zr
3.00 · 33.3%
In
3.00 · 33.3%
Pt
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.6586
eV/atom
Corrected total energy
-60.6713
eV
Raw total energy
-60.6713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Zr3In3Pt2Rh ZrInRh2 Zr3In3Rh2

Computed at

2025-02-22 14:21:54

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: agm031833242).

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 agm031833242
data_agm031833242
_cell_length_a     7.65602
_cell_length_b     7.65602
_cell_length_c     3.43855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98798
_cell_volume       174.56801
_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 0.60676 0.60676 0.50000 1.00000
  Zr2 Zr 0.39312 0.99981 0.50000 1.00000
  Zr3 Zr 0.99981 0.39312 0.50000 1.00000
  In1 In 0.99993 0.72298 0.00000 1.00000
  In2 In 0.72298 0.99993 0.00000 1.00000
  In3 In 0.27703 0.27703 0.00000 1.00000
  Pt1 Pt 0.00007 0.00007 0.50000 1.00000
  Rh1 Rh 0.33335 0.66674 0.00000 1.00000
  Rh2 Rh 0.66674 0.33335 0.00000 1.00000
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