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Zr5Pt2Rh

Alexandria ALEX

Alex-ID: agm005998749 · Space group: Pbam (#55)

Basic Information

Formula
Zr5Pt2Rh
Alex-ID
agm005998749
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
327.78
ų
Cell a
4.3150
Å
Cell b
7.0023
Å
Cell c
10.8484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Pt2Rh
Zr
10.00 · 62.5%
Pt
4.00 · 25.0%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.6637
eV/atom
Corrected total energy
-135.1558
eV
Raw total energy
-135.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Zr2Pt ZrRh

Computed at

2023-09-11 16:59:52

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: agm005998749).

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 agm005998749
data_agm005998749
_cell_length_a     4.31495
_cell_length_b     7.00232
_cell_length_c     10.84837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.78001
_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 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.85214 0.21768 1.00000
  Zr4 Zr 0.00000 0.14786 0.78232 1.00000
  Zr5 Zr 0.00000 0.64786 0.71768 1.00000
  Zr6 Zr 0.00000 0.35214 0.28232 1.00000
  Zr7 Zr 0.50000 0.68702 0.41482 1.00000
  Zr8 Zr 0.50000 0.31298 0.58518 1.00000
  Zr9 Zr 0.50000 0.81298 0.91482 1.00000
  Zr10 Zr 0.50000 0.18702 0.08518 1.00000
  Pt1 Pt 0.50000 0.57951 0.16607 1.00000
  Pt2 Pt 0.50000 0.42049 0.83393 1.00000
  Pt3 Pt 0.50000 0.92049 0.66607 1.00000
  Pt4 Pt 0.50000 0.07951 0.33393 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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