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Rb4H4C

Alexandria ALEX

Alex-ID: agm073028124 · Space group: Immm (#71)

Basic Information

Formula
Rb4H4C
Alex-ID
agm073028124
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.74
ų
Cell a
8.5221
Å
Cell b
8.5221
Å
Cell c
8.5221
Å
α angle
150.66
°
β angle
108.99
°
γ angle
78.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4H4C
Rb
4.00 · 44.4%
H
4.00 · 44.4%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4460
eV/atom
Formation energy
0.2368
eV/atom
Corrected total energy
-23.9223
eV
Raw total energy
-23.9223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
3.4477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_980_spg71

Decomposition

H4C RbH RbC8

Computed at

2024-10-28 23:19:20

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: agm073028124).

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 agm073028124
data_agm073028124
_cell_length_a     8.52210
_cell_length_b     8.52210
_cell_length_c     8.52210
_cell_angle_alpha  150.65804
_cell_angle_beta   108.98555
_cell_angle_gamma  78.63607
_cell_volume       281.74099
_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 0.74106 0.50000 0.24106 1.00000
  Rb2 Rb 0.25894 0.50000 0.75894 1.00000
  Rb3 Rb 0.79696 0.29696 0.50000 1.00000
  Rb4 Rb 0.20304 0.70304 0.50000 1.00000
  H1 H 0.15289 0.06569 0.08720 1.00000
  H2 H 0.84711 0.93431 0.91280 1.00000
  H3 H 0.97849 0.06569 0.91280 1.00000
  H4 H 0.02151 0.93431 0.08720 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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