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Zr(Pt3Rh)2

Alexandria ALEX

Alex-ID: agm005672375 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr(Pt3Rh)2
Alex-ID
agm005672375
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
310.49
ų
Cell a
5.1472
Å
Cell b
6.5394
Å
Cell c
11.3376
Å
α angle
125.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Pt3Rh)2
Zr
2.00 · 11.1%
Pt
12.00 · 66.7%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3615
eV/atom
Formation energy
-0.1000
eV/atom
Corrected total energy
-121.3576
eV
Raw total energy
-121.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.1518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1969_spg14

Decomposition

PtRh6 ZrPt8 ZrPt3

Computed at

2023-07-10 22:04:24.573149

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: agm005672375).

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 agm005672375
data_agm005672375
_cell_length_a     5.14719
_cell_length_b     6.53938
_cell_length_c     11.33764
_cell_angle_alpha  125.55049
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.48604
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.99137 0.29276 0.83327 1.00000
  Pt2 Pt 0.31464 0.27947 0.43616 1.00000
  Pt3 Pt 0.30770 0.28599 0.11780 1.00000
  Pt4 Pt 0.80770 0.21401 0.38220 1.00000
  Pt5 Pt 0.81464 0.22053 0.06384 1.00000
  Pt6 Pt 0.49137 0.20724 0.66673 1.00000
  Pt7 Pt 0.00863 0.70724 0.16673 1.00000
  Pt8 Pt 0.68536 0.72053 0.56384 1.00000
  Pt9 Pt 0.69230 0.71401 0.88220 1.00000
  Pt10 Pt 0.19230 0.78599 0.61780 1.00000
  Pt11 Pt 0.18536 0.77947 0.93616 1.00000
  Pt12 Pt 0.50863 0.79276 0.33327 1.00000
  Rh1 Rh 0.51312 0.98486 0.16677 1.00000
  Rh2 Rh 0.01312 0.51514 0.33323 1.00000
  Rh3 Rh 0.98688 0.48486 0.66677 1.00000
  Rh4 Rh 0.48688 0.01514 0.83323 1.00000
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