Rb

Alexandria ALEX

Alex-ID: agm008652134 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Alex-ID

agm008652134

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

2,689.81

Å³

Cell a

15.6103

Cell b

15.6103

Cell c

15.6103

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

29.00 · 100.0%

Energy & Stability

Energy above hull

0.0308

eV/atom

Formation energy

0.0308

eV/atom

Corrected total energy

-27.1665

Raw total energy

-27.1665

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

28.1348

Total magnetisation

-0.0008

μB

Additional Information

Prototype ID

A_932_spg225

Decomposition

Computed at

2024-02-21 11:15:42

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: agm008652134).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008652134
data_agm008652134
_cell_length_a     15.61034
_cell_length_b     15.61034
_cell_length_c     15.61034
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       2689.81407
_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 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.00000 0.50000 0.50000 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.00000 1.00000
  Rb7 Rb 0.50000 0.00000 0.50000 1.00000
  Rb8 Rb 0.71618 0.71618 0.28382 1.00000
  Rb9 Rb 0.28382 0.28382 0.71618 1.00000
  Rb10 Rb 0.28382 0.71618 0.71618 1.00000
  Rb11 Rb 0.71618 0.28382 0.28382 1.00000
  Rb12 Rb 0.28382 0.71618 0.28382 1.00000
  Rb13 Rb 0.71618 0.28382 0.71618 1.00000
  Rb14 Rb 0.11100 0.66701 0.11100 1.00000
  Rb15 Rb 0.11100 0.11100 0.11100 1.00000
  Rb16 Rb 0.11100 0.11100 0.66701 1.00000
  Rb17 Rb 0.66701 0.11100 0.11100 1.00000
  Rb18 Rb 0.88900 0.88900 0.88900 1.00000
  Rb19 Rb 0.88900 0.33299 0.88900 1.00000
  Rb20 Rb 0.88900 0.88900 0.33299 1.00000
  Rb21 Rb 0.33299 0.88900 0.88900 1.00000
  Rb22 Rb 0.33870 0.98390 0.33870 1.00000
  Rb23 Rb 0.33870 0.33870 0.33870 1.00000
  Rb24 Rb 0.33870 0.33870 0.98390 1.00000
  Rb25 Rb 0.98390 0.33870 0.33870 1.00000
  Rb26 Rb 0.66130 0.66130 0.66130 1.00000
  Rb27 Rb 0.66130 0.01610 0.66130 1.00000
  Rb28 Rb 0.66130 0.66130 0.01610 1.00000
  Rb29 Rb 0.01610 0.66130 0.66130 1.00000

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