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Rb2Be4Pt3

Alexandria ALEX

Alex-ID: agm005502093 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Be4Pt3
Alex-ID
agm005502093
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
220.58
ų
Cell a
8.3165
Å
Cell b
7.2855
Å
Cell c
6.1248
Å
α angle
76.11
°
β angle
58.26
°
γ angle
45.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Be4Pt3
Rb
2.00 · 22.2%
Be
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.6754
eV/atom
Formation energy
0.1331
eV/atom
Corrected total energy
-33.9060
eV
Raw total energy
-33.9060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
2.3778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_36_spg69

Decomposition

Be2Pt BePt Rb

Computed at

2023-03-19 11:59:39.203601

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: agm005502093).

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 agm005502093
data_agm005502093
_cell_length_a     8.31651
_cell_length_b     7.28550
_cell_length_c     6.12477
_cell_angle_alpha  76.10789
_cell_angle_beta   58.25569
_cell_angle_gamma  45.63642
_cell_volume       220.57730
_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 0.34855 0.34855 0.65145 1.00000
  Rb2 Rb 0.65145 0.65145 0.34855 1.00000
  Be1 Be 0.07844 0.72810 0.27190 1.00000
  Be2 Be 0.92156 0.27190 0.72810 1.00000
  Be3 Be 0.27190 0.92156 0.07844 1.00000
  Be4 Be 0.72810 0.07844 0.92156 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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