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Hf12Rh5C2

Alexandria ALEX

Alex-ID: agm003370694 · Space group: C2/m (#12)

Basic Information

Formula
Hf12Rh5C2
Alex-ID
agm003370694
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.23
ų
Cell a
6.7171
Å
Cell b
8.0753
Å
Cell c
7.9893
Å
α angle
104.80
°
β angle
90.00
°
γ angle
114.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12Rh5C2
Hf
12.00 · 63.2%
Rh
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2587
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-183.3125
eV
Raw total energy
-183.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Hf2Rh Hf3C2 HfRh

Computed at

2022-02-06 14:55:45.762862

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: agm003370694).

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 agm003370694
data_agm003370694
_cell_length_a     6.71707
_cell_length_b     8.07533
_cell_length_c     7.98928
_cell_angle_alpha  104.80358
_cell_angle_beta   90.00000
_cell_angle_gamma  114.57608
_cell_volume       378.22640
_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 0.98879 0.97758 0.17404 1.00000
  Hf2 Hf 0.09864 0.67766 0.89877 1.00000
  Hf3 Hf 0.57902 0.67766 0.89877 1.00000
  Hf4 Hf 0.12218 0.72779 0.44581 1.00000
  Hf5 Hf 0.60561 0.72779 0.44581 1.00000
  Hf6 Hf 0.50502 0.01004 0.80252 1.00000
  Hf7 Hf 0.49498 0.98996 0.19748 1.00000
  Hf8 Hf 0.87782 0.27221 0.55419 1.00000
  Hf9 Hf 0.39439 0.27221 0.55419 1.00000
  Hf10 Hf 0.90136 0.32234 0.10123 1.00000
  Hf11 Hf 0.42098 0.32234 0.10123 1.00000
  Hf12 Hf 0.01121 0.02242 0.82596 1.00000
  Rh1 Rh 0.28289 0.56577 0.62260 1.00000
  Rh2 Rh 0.30635 0.61270 0.16279 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.69365 0.38730 0.83721 1.00000
  Rh5 Rh 0.71711 0.43423 0.37740 1.00000
  C1 C 0.73918 0.00000 0.00000 1.00000
  C2 C 0.26082 1.00000 1.00000 1.00000
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