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Rb2MnPt

Alexandria ALEX

Alex-ID: agm002855949 · Space group: I-42d (#122)

Basic Information

Formula
Rb2MnPt
Alex-ID
agm002855949
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
401.71
ų
Cell a
13.0137
Å
Cell b
13.0137
Å
Cell c
9.5029
Å
α angle
46.79
°
β angle
46.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnPt
Mn
2.00 · 25.0%
Rb
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6782
eV/atom
Formation energy
0.5127
eV/atom
Corrected total energy
-30.2840
eV
Raw total energy
-30.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.4953
Total magnetisation
9.7077
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

MnPt Rb

Computed at

2016-12-22 17:33:37

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: agm002855949).

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 agm002855949
data_agm002855949
_cell_length_a     13.01371
_cell_length_b     13.01371
_cell_length_c     9.50288
_cell_angle_alpha  46.78606
_cell_angle_beta   46.78606
_cell_angle_gamma  90.00000
_cell_volume       401.71466
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.43984 0.12500 0.25000 1.00000
  Rb2 Rb 0.31016 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.56016 0.75000 1.00000
  Rb4 Rb 0.87500 0.68984 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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