Navigation

HEAS Data Platform · Materials Science Database

RbMn(H3Pt)2

Alexandria ALEX

Alex-ID: agm007764321 · Space group: C2/c (#15)

Basic Information

Formula
RbMn(H3Pt)2
Alex-ID
agm007764321
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.12
ų
Cell a
7.0893
Å
Cell b
7.0893
Å
Cell c
5.9035
Å
α angle
79.69
°
β angle
79.69
°
γ angle
106.11
°

Composition

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

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-87.1633
eV
Raw total energy
-87.1633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
3.9237
Total magnetisation
7.9398
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

Mn3Pt5 Rb2H6Pt H10Pt MnPt

Computed at

2024-02-09 09:30:30

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: agm007764321).

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 agm007764321
data_agm007764321
_cell_length_a     7.08929
_cell_length_b     7.08929
_cell_length_c     5.90346
_cell_angle_alpha  79.69164
_cell_angle_beta   79.69164
_cell_angle_gamma  106.10984
_cell_volume       272.11896
_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 0.11690 0.88310 0.75000 1.00000
  Rb2 Rb 0.88310 0.11690 0.25000 1.00000
  Mn1 Mn 0.49765 0.50235 0.75000 1.00000
  Mn2 Mn 0.50235 0.49765 0.25000 1.00000
  H1 H 0.64463 0.09607 0.85879 1.00000
  H2 H 0.90393 0.35537 0.64121 1.00000
  H3 H 0.35537 0.90393 0.14121 1.00000
  H4 H 0.09607 0.64463 0.35879 1.00000
  H5 H 0.68028 0.76845 0.73046 1.00000
  H6 H 0.23155 0.31972 0.76954 1.00000
  H7 H 0.31972 0.23155 0.26954 1.00000
  H8 H 0.76845 0.68028 0.23046 1.00000
  H9 H 0.37208 0.59020 0.00648 1.00000
  H10 H 0.40980 0.62792 0.49352 1.00000
  H11 H 0.62792 0.40980 0.99352 1.00000
  H12 H 0.59020 0.37208 0.50648 1.00000
  Pt1 Pt 0.83556 0.52929 0.43040 1.00000
  Pt2 Pt 0.47071 0.16444 0.06960 1.00000
  Pt3 Pt 0.16444 0.47071 0.56960 1.00000
  Pt4 Pt 0.52929 0.83556 0.93040 1.00000
Get direct link