Navigation

HEAS Data Platform · Materials Science Database

HfIn2Rh

Alexandria ALEX

Alex-ID: agm002235599 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HfIn2Rh
Alex-ID
agm002235599
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.01
ų
Cell a
3.5284
Å
Cell b
5.5869
Å
Cell c
8.6566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn2Rh
Rh
2.00 · 25.0%
Hf
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-48.5231
eV
Raw total energy
-48.5231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
1.9522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Hf3In3Rh2 Hf2In2Rh3 In

Computed at

2018-07-05 02:46:21

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: agm002235599).

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 agm002235599
data_agm002235599
_cell_length_a     3.52839
_cell_length_b     5.58691
_cell_length_c     8.65663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.30488
_cell_volume       162.01165
_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
  Rh1 Rh 0.74700 0.49547 0.75000 1.00000
  Rh2 Rh 0.25300 0.50453 0.25000 1.00000
  Hf1 Hf 0.93723 0.87579 0.25000 1.00000
  Hf2 Hf 0.06277 0.12421 0.75000 1.00000
  In1 In 0.36472 0.73136 0.54635 1.00000
  In2 In 0.63528 0.26864 0.45365 1.00000
  In3 In 0.36472 0.73136 0.95365 1.00000
  In4 In 0.63528 0.26864 0.04635 1.00000
Get direct link