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Hf2Sc3HgRh6

Alexandria ALEX

Alex-ID: agm045222192 · Space group: Immm (#71)

Basic Information

Formula
Hf2Sc3HgRh6
Alex-ID
agm045222192
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.41
ų
Cell a
7.8536
Å
Cell b
7.8536
Å
Cell c
7.8536
Å
α angle
146.52
°
β angle
129.40
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Sc3HgRh6
Hf
2.00 · 16.7%
Sc
3.00 · 25.0%
Hg
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.8853
eV/atom
Corrected total energy
-93.9944
eV
Raw total energy
-93.9944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1075_spg71

Decomposition

HfSc5Rh6 Hf3Rh5 ScRh Hg

Computed at

2025-03-09 06:24:59

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: agm045222192).

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 agm045222192
data_agm045222192
_cell_length_a     7.85364
_cell_length_b     7.85364
_cell_length_c     7.85364
_cell_angle_alpha  146.51890
_cell_angle_beta   129.39743
_cell_angle_gamma  62.04593
_cell_volume       204.40759
_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 0.82832 0.32832 0.50000 1.00000
  Hf2 Hf 0.17168 0.67168 0.50000 1.00000
  Sc1 Sc 0.65342 0.65342 0.00000 1.00000
  Sc2 Sc 0.34658 0.34658 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.93465 0.17180 0.76285 1.00000
  Rh2 Rh 0.77432 0.50000 0.27432 1.00000
  Rh3 Rh 0.06535 0.82820 0.23715 1.00000
  Rh4 Rh 0.59105 0.82820 0.76285 1.00000
  Rh5 Rh 0.22568 0.50000 0.72568 1.00000
  Rh6 Rh 0.40895 0.17180 0.23715 1.00000
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