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Hf4Sc4Rh3

Alexandria ALEX

Alex-ID: agm009253301 · Space group: C2/m (#12)

Basic Information

Formula
Hf4Sc4Rh3
Alex-ID
agm009253301
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.06
ų
Cell a
5.7662
Å
Cell b
5.7662
Å
Cell c
12.4561
Å
α angle
75.39
°
β angle
75.39
°
γ angle
33.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Sc4Rh3
Hf
4.00 · 36.4%
Sc
4.00 · 36.4%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.4902
eV/atom
Corrected total energy
-92.5868
eV
Raw total energy
-92.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_106_spg2

Decomposition

HfScRh Hf11Sc Sc11Rh4

Computed at

2024-03-07 21:24:28.129748

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: agm009253301).

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 agm009253301
data_agm009253301
_cell_length_a     5.76620
_cell_length_b     5.76620
_cell_length_c     12.45606
_cell_angle_alpha  75.38751
_cell_angle_beta   75.38751
_cell_angle_gamma  33.07681
_cell_volume       218.06149
_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 0.28976 0.28976 0.58770 1.00000
  Hf2 Hf 0.71024 0.71024 0.41230 1.00000
  Hf3 Hf 0.86107 0.86107 0.15749 1.00000
  Hf4 Hf 0.13893 0.13893 0.84251 1.00000
  Sc1 Sc 0.54300 0.54300 0.66986 1.00000
  Sc2 Sc 0.61632 0.61632 0.06380 1.00000
  Sc3 Sc 0.38368 0.38368 0.93620 1.00000
  Sc4 Sc 0.45700 0.45700 0.33014 1.00000
  Rh1 Rh 0.83302 0.83302 0.76272 1.00000
  Rh2 Rh 0.16698 0.16698 0.23728 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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