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Rb2HfSb2

Alexandria ALEX

Alex-ID: agm045894432 · Space group: Ibam (#72)

Basic Information

Formula
Rb2HfSb2
Alex-ID
agm045894432
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
437.95
ų
Cell a
9.2804
Å
Cell b
9.2804
Å
Cell c
9.2804
Å
α angle
134.39
°
β angle
128.45
°
γ angle
71.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HfSb2
Rb
4.00 · 40.0%
Hf
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4474
eV/atom
Corrected total energy
-44.7411
eV
Raw total energy
-44.7411
eV

Electronic Structure

Indirect band gap
0.4300
eV
Direct band gap
0.4428
eV
DOS at Fermi level
-0.0615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Rb9(HfSb3)2 Rb5Sb4 HfSb

Computed at

2024-11-02 21:21:56.799019

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: agm045894432).

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 agm045894432
data_agm045894432
_cell_length_a     9.28036
_cell_length_b     9.28036
_cell_length_c     9.28036
_cell_angle_alpha  134.39335
_cell_angle_beta   128.45173
_cell_angle_gamma  71.25023
_cell_volume       437.95073
_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 0.19292 0.35013 0.84278 1.00000
  Rb2 Rb 0.80708 0.64987 0.15722 1.00000
  Rb3 Rb 0.49265 0.14987 0.34278 1.00000
  Rb4 Rb 0.50735 0.85013 0.65722 1.00000
  Hf1 Hf 0.00000 0.25000 0.25000 1.00000
  Hf2 Hf 0.00000 0.75000 0.75000 1.00000
  Sb1 Sb 0.91271 0.10226 0.81045 1.00000
  Sb2 Sb 0.08729 0.89774 0.18955 1.00000
  Sb3 Sb 0.70818 0.39774 0.31045 1.00000
  Sb4 Sb 0.29182 0.60226 0.68955 1.00000
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