Navigation

HEAS Data Platform · Materials Science Database

RbMgAs2Pt5

Alexandria ALEX

Alex-ID: agm058967828 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbMgAs2Pt5
Alex-ID
agm058967828
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.65
ų
Cell a
4.0319
Å
Cell b
4.0319
Å
Cell c
11.0512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgAs2Pt5
Rb
1.00 · 11.1%
Mg
1.00 · 11.1%
As
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6042
eV/atom
Corrected total energy
-47.5033
eV
Raw total energy
-47.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Rb(AsPt)2 MgPt3

Computed at

2024-12-22 09:08:54

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: agm058967828).

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 agm058967828
data_agm058967828
_cell_length_a     4.03191
_cell_length_b     4.03191
_cell_length_c     11.05123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.65197
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.18826 1.00000
  As2 As 0.00000 0.00000 0.81174 1.00000
  Pt1 Pt 0.50000 0.00000 0.31916 1.00000
  Pt2 Pt 0.00000 0.50000 0.31916 1.00000
  Pt3 Pt 0.50000 0.00000 0.68084 1.00000
  Pt4 Pt 0.00000 0.50000 0.68084 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
Get direct link