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Rb2(H3C)3

Alexandria ALEX

Alex-ID: agm006193379 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb2(H3C)3
Alex-ID
agm006193379
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
182.89
ų
Cell a
4.1455
Å
Cell b
4.1455
Å
Cell c
12.2888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(H3C)3
Rb
2.00 · 14.3%
C
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
1.2294
eV/atom
Formation energy
0.9247
eV/atom
Corrected total energy
-45.8190
eV
Raw total energy
-45.8190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_826_spg164

Decomposition

H4C RbH RbC8

Computed at

2024-02-01 18:54:53

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: agm006193379).

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 agm006193379
data_agm006193379
_cell_length_a     4.14549
_cell_length_b     4.14549
_cell_length_c     12.28881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.89076
_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 0.33333 0.66667 0.80117 1.00000
  Rb2 Rb 0.66667 0.33333 0.19883 1.00000
  C1 C 0.33333 0.66667 0.05167 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
  C3 C 0.66667 0.33333 0.94833 1.00000
  H1 H 0.86186 0.72373 0.50012 1.00000
  H2 H 0.86186 0.13814 0.50012 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.13814 0.86186 0.49988 1.00000
  H5 H 0.72373 0.86186 0.49988 1.00000
  H6 H 0.27627 0.13814 0.50012 1.00000
  H7 H 0.13814 0.27627 0.49988 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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