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Rb3SbH

Alexandria ALEX

Alex-ID: agm007197320 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb3SbH
Alex-ID
agm007197320
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
414.05
ų
Cell a
4.1694
Å
Cell b
9.7508
Å
Cell c
10.2541
Å
α angle
83.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3SbH
Rb
6.00 · 60.0%
Sb
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.2231
eV/atom
Corrected total energy
-22.7602
eV
Raw total energy
-22.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
11.0219
Total magnetisation
0.4301
μB

Additional Information

Prototype ID

ABC3_4874_spg11

Decomposition

Rb3Sb Rb2SbH RbH

Computed at

2024-03-06 03:51:37.089469

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: agm007197320).

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 agm007197320
data_agm007197320
_cell_length_a     4.16944
_cell_length_b     9.75076
_cell_length_c     10.25412
_cell_angle_alpha  83.31513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.04917
_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 0.75000 0.35556 0.90356 1.00000
  Rb2 Rb 0.75000 0.93199 0.82773 1.00000
  Rb3 Rb 0.25000 0.64444 0.09644 1.00000
  Rb4 Rb 0.25000 0.06801 0.17227 1.00000
  Rb5 Rb 0.25000 0.30522 0.56423 1.00000
  Rb6 Rb 0.75000 0.69478 0.43577 1.00000
  Sb1 Sb 0.25000 0.64216 0.72920 1.00000
  Sb2 Sb 0.75000 0.35784 0.27080 1.00000
  H1 H 0.25000 0.14598 0.84866 1.00000
  H2 H 0.75000 0.85402 0.15134 1.00000
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