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RbHf(InI4)2

Alexandria ALEX

Alex-ID: agm004914101 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
RbHf(InI4)2
Alex-ID
agm004914101
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
567.74
ų
Cell a
7.8156
Å
Cell b
7.2638
Å
Cell c
10.0065
Å
α angle
89.77
°
β angle
89.93
°
γ angle
88.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHf(InI4)2
Rb
1.00 · 8.3%
Hf
1.00 · 8.3%
In
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.7425
eV/atom
Corrected total energy
-37.7709
eV
Raw total energy
-37.7709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Hf(InI3)2 Rb2HfI6 RbInI4

Computed at

2023-01-06 18:33:03.913186

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: agm004914101).

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 agm004914101
data_agm004914101
_cell_length_a     7.81559
_cell_length_b     7.26383
_cell_length_c     10.00646
_cell_angle_alpha  89.77043
_cell_angle_beta   89.92509
_cell_angle_gamma  88.02868
_cell_volume       567.73657
_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 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50015 0.49927 0.74606 1.00000
  In2 In 0.49985 0.50073 0.25394 1.00000
  I1 I 0.14080 0.75756 0.20147 1.00000
  I2 I 0.69779 0.78962 0.99938 1.00000
  I3 I 0.85702 0.24056 0.20040 1.00000
  I4 I 0.85920 0.24244 0.79853 1.00000
  I5 I 0.30221 0.21038 0.00062 1.00000
  I6 I 0.14298 0.75944 0.79960 1.00000
  I7 I 0.63505 0.71719 0.49949 1.00000
  I8 I 0.36495 0.28281 0.50051 1.00000
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