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H7Pt2Rh3

Alexandria ALEX

Alex-ID: agm006479366 · Space group: Imm2 (#44)

Basic Information

Formula
H7Pt2Rh3
Alex-ID
agm006479366
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
103.16
ų
Cell a
8.0727
Å
Cell b
8.0727
Å
Cell c
8.0727
Å
α angle
159.74
°
β angle
145.45
°
γ angle
40.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Pt2Rh3
H
7.00 · 58.3%
Pt
2.00 · 16.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-56.4733
eV
Raw total energy
-56.4733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.4926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_470_spg44

Decomposition

Pt3Rh2 Pt H8Rh3

Computed at

2024-02-29 09:19:24.589768

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: agm006479366).

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 agm006479366
data_agm006479366
_cell_length_a     8.07273
_cell_length_b     8.07273
_cell_length_c     8.07273
_cell_angle_alpha  159.73859
_cell_angle_beta   145.45250
_cell_angle_gamma  40.37874
_cell_volume       103.15713
_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
  H1 H 0.56913 0.06816 0.50097 1.00000
  H2 H 0.72626 0.69911 0.02715 1.00000
  H3 H 0.81092 0.38863 0.42230 1.00000
  H4 H 0.43281 0.93184 0.50097 1.00000
  H5 H 0.32804 0.30089 0.02715 1.00000
  H6 H 0.03367 0.61137 0.42230 1.00000
  H7 H 0.89954 0.00000 0.89954 1.00000
  Pt1 Pt 0.64839 0.25994 0.38845 1.00000
  Pt2 Pt 0.12851 0.74006 0.38845 1.00000
  Rh1 Rh 0.63095 0.50000 0.13095 1.00000
  Rh2 Rh 0.23661 0.09100 0.14560 1.00000
  Rh3 Rh 0.05460 0.90900 0.14560 1.00000
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