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RbBe2Pt

Alexandria ALEX

Alex-ID: agm002801682 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbBe2Pt
Alex-ID
agm002801682
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
195.79
ų
Cell a
5.3215
Å
Cell b
5.3215
Å
Cell c
7.8715
Å
α angle
70.24
°
β angle
70.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBe2Pt
Be
4.00 · 50.0%
Rb
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5879
eV/atom
Formation energy
0.1139
eV/atom
Corrected total energy
-28.1048
eV
Raw total energy
-28.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Be2Pt Rb

Computed at

2016-03-17 02:39:20

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: agm002801682).

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 agm002801682
data_agm002801682
_cell_length_a     5.32148
_cell_length_b     5.32148
_cell_length_c     7.87148
_cell_angle_alpha  70.24353
_cell_angle_beta   70.24353
_cell_angle_gamma  90.00000
_cell_volume       195.78749
_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
  Be1 Be 0.87501 0.12500 0.25000 1.00000
  Be2 Be 0.87499 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.12499 0.75000 1.00000
  Be4 Be 0.87500 0.12501 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 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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