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RbZnH6Pt

Alexandria ALEX

Alex-ID: agm007036071 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
RbZnH6Pt
Alex-ID
agm007036071
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
121.24
ų
Cell a
4.8303
Å
Cell b
5.1002
Å
Cell c
5.7935
Å
α angle
90.35
°
β angle
89.83
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnH6Pt
Rb
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.1827
eV/atom
Corrected total energy
-29.4166
eV
Raw total energy
-29.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_149_spg1

Decomposition

Zn2Pt Rb2H6Pt H2

Computed at

2024-01-31 18:10:49

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: agm007036071).

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 agm007036071
data_agm007036071
_cell_length_a     4.83032
_cell_length_b     5.10016
_cell_length_c     5.79350
_cell_angle_alpha  90.34624
_cell_angle_beta   89.83393
_cell_angle_gamma  121.84725
_cell_volume       121.23680
_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
  Rb1 Rb 0.10395 0.05174 0.99989 1.00000
  Zn1 Zn 0.48000 0.74005 0.49981 1.00000
  H1 H 0.62176 0.06388 0.29208 1.00000
  H2 H 0.62272 0.06699 0.70767 1.00000
  H3 H 0.62138 0.55775 0.70782 1.00000
  H4 H 0.23886 0.11917 0.49990 1.00000
  H5 H 0.62262 0.55563 0.29222 1.00000
  H6 H 0.05427 0.52738 0.50051 1.00000
  Pt1 Pt 0.63440 0.31718 0.50001 1.00000
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