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Pt9Rh2

Alexandria ALEX

Alex-ID: agm014332998 · Space group: P-1 (#2)

Basic Information

Formula
Pt9Rh2
Alex-ID
agm014332998
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.34
ų
Cell a
4.8472
Å
Cell b
4.8296
Å
Cell c
7.3825
Å
α angle
89.93
°
β angle
96.24
°
γ angle
99.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt9Rh2
Pt
9.00 · 81.8%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-69.2815
eV
Raw total energy
-69.2815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
23.0675
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

A2B9_72_spg2

Decomposition

Pt3Rh2 Pt

Computed at

2024-09-13 12:41:39.457561

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: agm014332998).

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 agm014332998
data_agm014332998
_cell_length_a     4.84720
_cell_length_b     4.82963
_cell_length_c     7.38253
_cell_angle_alpha  89.92713
_cell_angle_beta   96.23814
_cell_angle_gamma  99.65723
_cell_volume       169.34334
_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
  Pt1 Pt 0.45215 0.40900 0.81714 1.00000
  Pt2 Pt 0.08950 0.68209 0.36519 1.00000
  Pt3 Pt 0.63752 0.77492 0.54674 1.00000
  Pt4 Pt 0.27286 0.04469 0.09067 1.00000
  Pt5 Pt 0.36248 0.22508 0.45326 1.00000
  Pt6 Pt 0.91050 0.31791 0.63481 1.00000
  Pt7 Pt 0.54785 0.59100 0.18286 1.00000
  Pt8 Pt 0.72714 0.95531 0.90933 1.00000
  Pt9 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.18157 0.86387 0.72735 1.00000
  Rh2 Rh 0.81843 0.13613 0.27265 1.00000
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