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RbHfIn2

Alexandria ALEX

Alex-ID: agm002879321 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
RbHfIn2
Alex-ID
agm002879321
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
347.30
ų
Cell a
5.9612
Å
Cell b
5.9612
Å
Cell c
10.6434
Å
α angle
73.74
°
β angle
73.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfIn2
Hf
2.00 · 25.0%
Rb
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8117
eV/atom
Formation energy
0.6726
eV/atom
Corrected total energy
-27.5398
eV
Raw total energy
-27.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Rb8In11 Hf2In5 Hf2In

Computed at

2017-02-23 00:38:32

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: agm002879321).

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 agm002879321
data_agm002879321
_cell_length_a     5.96124
_cell_length_b     5.96124
_cell_length_c     10.64342
_cell_angle_alpha  73.73722
_cell_angle_beta   73.73722
_cell_angle_gamma  90.00000
_cell_volume       347.30140
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  In1 In 0.79400 0.12500 0.25000 1.00000
  In2 In 0.95600 0.62500 0.25000 1.00000
  In3 In 0.37500 0.20600 0.75000 1.00000
  In4 In 0.87500 0.04400 0.75000 1.00000
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