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RbBa4Pt

Alexandria ALEX

Alex-ID: agm005772964 · Space group: I-4 (#82)

Basic Information

Formula
RbBa4Pt
Alex-ID
agm005772964
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
381.71
ų
Cell a
7.1856
Å
Cell b
8.1259
Å
Cell c
8.1259
Å
α angle
101.27
°
β angle
116.24
°
γ angle
63.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa4Pt
Rb
1.00 · 16.7%
Ba
4.00 · 66.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-15.3404
eV
Raw total energy
-15.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6687
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1203_spg82

Decomposition

Ba6Pt Ba3Pt Rb

Computed at

2023-07-31 03:33:47.295416

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: agm005772964).

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 agm005772964
data_agm005772964
_cell_length_a     7.18561
_cell_length_b     8.12588
_cell_length_c     8.12588
_cell_angle_alpha  101.27341
_cell_angle_beta   116.24073
_cell_angle_gamma  63.75926
_cell_volume       381.71201
_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 0.75000 0.50000 0.50000 1.00000
  Ba1 Ba 0.34823 0.09492 0.30330 1.00000
  Ba2 Ba 0.13986 0.90508 0.69670 1.00000
  Ba3 Ba 0.55685 0.30330 0.90508 1.00000
  Ba4 Ba 0.95507 0.69670 0.09492 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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