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H12Pt4Rh

Alexandria ALEX

Alex-ID: agm006483451 · Space group: I4/mmm (#139)

Basic Information

Formula
H12Pt4Rh
Alex-ID
agm006483451
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.86
ų
Cell a
5.7582
Å
Cell b
5.7582
Å
Cell c
6.2855
Å
α angle
57.01
°
β angle
57.01
°
γ angle
66.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12Pt4Rh
H
12.00 · 70.6%
Pt
4.00 · 23.5%
Rh
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-71.2433
eV
Raw total energy
-71.2433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_112_spg1

Decomposition

H3Pt Pt H8Rh3

Computed at

2024-02-26 10:35:54

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: agm006483451).

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 agm006483451
data_agm006483451
_cell_length_a     5.75823
_cell_length_b     5.75823
_cell_length_c     6.28550
_cell_angle_alpha  57.00840
_cell_angle_beta   57.00840
_cell_angle_gamma  66.10680
_cell_volume       144.86112
_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 0.34230 0.34230 0.93028 1.00000
  H2 H 0.19997 0.80106 0.19920 1.00000
  H3 H 0.61179 0.07299 0.65784 1.00000
  H4 H 0.20007 0.80118 0.79967 1.00000
  H5 H 0.38761 0.92553 0.34320 1.00000
  H6 H 0.80118 0.20007 0.79967 1.00000
  H7 H 0.92553 0.38761 0.34320 1.00000
  H8 H 0.07299 0.61179 0.65784 1.00000
  H9 H 0.80106 0.19997 0.19920 1.00000
  H10 H 0.34245 0.34245 0.38660 1.00000
  H11 H 0.65667 0.65667 0.61365 1.00000
  H12 H 0.65684 0.65684 0.07113 1.00000
  Pt1 Pt 0.50060 0.99985 0.00018 1.00000
  Pt2 Pt 0.99985 0.50060 0.00018 1.00000
  Pt3 Pt 0.99987 0.50057 0.49937 1.00000
  Pt4 Pt 0.50057 0.99987 0.49937 1.00000
  Rh1 Rh 0.00061 0.00061 0.99942 1.00000
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