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Zr2PtRh

Alexandria ALEX

Alex-ID: agm075813689 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2PtRh
Alex-ID
agm075813689
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
151.58
ų
Cell a
5.4333
Å
Cell b
4.4241
Å
Cell c
6.3061
Å
α angle
90.00
°
β angle
89.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PtRh
Zr
4.00 · 50.0%
Pt
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.9274
eV/atom
Corrected total energy
-68.4911
eV
Raw total energy
-68.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10510_spg2

Decomposition

ZrPt ZrRh

Computed at

2025-03-13 03:47:39

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: agm075813689).

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 agm075813689
data_agm075813689
_cell_length_a     5.43331
_cell_length_b     4.42414
_cell_length_c     6.30606
_cell_angle_alpha  90.00000
_cell_angle_beta   89.42099
_cell_angle_gamma  90.00000
_cell_volume       151.57577
_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 0.85805 0.25000 0.17130 1.00000
  Zr2 Zr 0.14195 0.75000 0.82870 1.00000
  Zr3 Zr 0.63989 0.25000 0.68086 1.00000
  Zr4 Zr 0.36011 0.75000 0.31914 1.00000
  Pt1 Pt 0.83784 0.75000 0.45656 1.00000
  Pt2 Pt 0.16216 0.25000 0.54344 1.00000
  Rh1 Rh 0.66592 0.75000 0.95374 1.00000
  Rh2 Rh 0.33408 0.25000 0.04626 1.00000
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