Navigation

HEAS Data Platform · Materials Science Database

RbAlH2CO5

Alexandria ALEX

Alex-ID: agm007377532 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbAlH2CO5
Alex-ID
agm007377532
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.26
ų
Cell a
6.9237
Å
Cell b
6.9237
Å
Cell c
5.7881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlH2CO5
Rb
2.00 · 10.0%
Al
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2209
eV/atom
Corrected total energy
-134.8333
eV
Raw total energy
-127.8104
eV

Electronic Structure

Indirect band gap
4.9416
eV
Direct band gap
4.9416
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2E5_16_spg63

Decomposition

RbAlH2CO5

Computed at

2024-04-07 01:45:13

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: agm007377532).

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 agm007377532
data_agm007377532
_cell_length_a     6.92368
_cell_length_b     6.92368
_cell_length_c     5.78808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.40509
_cell_volume       234.25822
_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 0.34684 0.65316 0.75000 1.00000
  Rb2 Rb 0.65316 0.34684 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.18910 0.35497 0.25000 1.00000
  H2 H 0.81090 0.64503 0.75000 1.00000
  H3 H 0.64503 0.81090 0.25000 1.00000
  H4 H 0.35497 0.18910 0.75000 1.00000
  C1 C 0.20986 0.79014 0.25000 1.00000
  C2 C 0.79014 0.20986 0.75000 1.00000
  O1 O 0.79483 0.82695 0.25000 1.00000
  O2 O 0.20517 0.17305 0.75000 1.00000
  O3 O 0.17305 0.20517 0.25000 1.00000
  O4 O 0.82695 0.79483 0.75000 1.00000
  O5 O 0.15621 0.84379 0.05385 1.00000
  O6 O 0.84379 0.15621 0.55385 1.00000
  O7 O 0.15621 0.84379 0.44615 1.00000
  O8 O 0.84379 0.15621 0.94615 1.00000
  O9 O 0.31552 0.68448 0.25000 1.00000
  O10 O 0.68448 0.31552 0.75000 1.00000
Get direct link