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Hf3ThRh12

Alexandria ALEX

Alex-ID: agm047015616 · Space group: P4/mmm (#123)

Basic Information

Formula
Hf3ThRh12
Alex-ID
agm047015616
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
254.86
ų
Cell a
3.9890
Å
Cell b
3.9890
Å
Cell c
16.0165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ThRh12
Hf
3.00 · 18.8%
Th
1.00 · 6.3%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.7374
eV/atom
Corrected total energy
-137.2983
eV
Raw total energy
-137.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_338_spg2

Decomposition

Hf4ThRh15 ThRh3

Computed at

2024-12-23 11:12:02

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: agm047015616).

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 agm047015616
data_agm047015616
_cell_length_a     3.98899
_cell_length_b     3.98899
_cell_length_c     16.01650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.85569
_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 0.50000 0.50000 0.25617 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.74383 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.25578 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.00000 0.74422 1.00000
  Rh5 Rh 0.00000 0.50000 0.13569 1.00000
  Rh6 Rh 0.00000 0.50000 0.37791 1.00000
  Rh7 Rh 0.00000 0.50000 0.62209 1.00000
  Rh8 Rh 0.00000 0.50000 0.86431 1.00000
  Rh9 Rh 0.50000 0.00000 0.13569 1.00000
  Rh10 Rh 0.50000 0.00000 0.37791 1.00000
  Rh11 Rh 0.50000 0.00000 0.62209 1.00000
  Rh12 Rh 0.50000 0.00000 0.86431 1.00000
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