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RbHo(H3Pt)2

Alexandria ALEX

Alex-ID: agm007820102 · Space group: C2/c (#15)

Basic Information

Formula
RbHo(H3Pt)2
Alex-ID
agm007820102
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.19
ų
Cell a
6.5382
Å
Cell b
6.5382
Å
Cell c
7.4359
Å
α angle
71.04
°
β angle
71.04
°
γ angle
101.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo(H3Pt)2
Rb
2.00 · 10.0%
Ho
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.4790
eV/atom
Corrected total energy
-83.9011
eV
Raw total energy
-83.9011
eV

Electronic Structure

Indirect band gap
1.4000
eV
Direct band gap
1.4704
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

HoH3Pt HoHPt3 Ho(H3Pt)4 Rb2H6Pt

Computed at

2024-03-15 23:28:02.503640

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: agm007820102).

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 agm007820102
data_agm007820102
_cell_length_a     6.53818
_cell_length_b     6.53818
_cell_length_c     7.43588
_cell_angle_alpha  71.04228
_cell_angle_beta   71.04228
_cell_angle_gamma  101.55257
_cell_volume       267.18581
_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 0.83043 0.16957 0.25000 1.00000
  Rb2 Rb 0.16957 0.83043 0.75000 1.00000
  Ho1 Ho 0.39159 0.60841 0.25000 1.00000
  Ho2 Ho 0.60841 0.39159 0.75000 1.00000
  H1 H 0.40498 0.90625 0.35492 1.00000
  H2 H 0.09375 0.59502 0.14508 1.00000
  H3 H 0.59502 0.09375 0.64508 1.00000
  H4 H 0.90625 0.40498 0.85492 1.00000
  H5 H 0.17029 0.22722 0.50172 1.00000
  H6 H 0.77278 0.82971 0.99828 1.00000
  H7 H 0.82971 0.77278 0.49828 1.00000
  H8 H 0.22722 0.17029 0.00172 1.00000
  H9 H 0.50197 0.31755 0.11487 1.00000
  H10 H 0.68245 0.49803 0.38513 1.00000
  H11 H 0.49803 0.68245 0.88513 1.00000
  H12 H 0.31755 0.50197 0.61487 1.00000
  Pt1 Pt 0.05170 0.32198 0.67794 1.00000
  Pt2 Pt 0.67802 0.94830 0.82206 1.00000
  Pt3 Pt 0.94830 0.67802 0.32206 1.00000
  Pt4 Pt 0.32198 0.05170 0.17794 1.00000
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