Hf(Th3Ir)2

Alexandria ALEX

Alex-ID: agm012437298 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Hf(Th3Ir)2

Alex-ID

agm012437298

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

518.95

Å³

Cell a

6.4440

Cell b

9.1501

Cell c

10.8524

α angle

54.19

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf(Th3Ir)2

2.00 · 11.1%

12.00 · 66.7%

4.00 · 22.2%

Energy & Stability

Energy above hull

0.3283

eV/atom

Formation energy

-0.1580

eV/atom

Corrected total energy

-147.2638

Raw total energy

-147.2638

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0171

DOS at Fermi level

25.3610

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6_1154_spg14

Decomposition

Th7Ir3 Hf2Ir Th

Computed at

2024-06-24 11:23:49.029849

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: agm012437298).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012437298
data_agm012437298
_cell_length_a     6.44404
_cell_length_b     9.15006
_cell_length_c     10.85243
_cell_angle_alpha  54.19324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.95231
_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 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.88586 0.04892 0.77971 1.00000
  Th2 Th 0.62608 0.33900 0.38452 1.00000
  Th3 Th 0.63462 0.80152 0.12073 1.00000
  Th4 Th 0.13462 0.19848 0.37927 1.00000
  Th5 Th 0.12608 0.66100 0.11548 1.00000
  Th6 Th 0.38586 0.95108 0.72029 1.00000
  Th7 Th 0.11414 0.95108 0.22029 1.00000
  Th8 Th 0.37392 0.66100 0.61548 1.00000
  Th9 Th 0.36538 0.19848 0.87927 1.00000
  Th10 Th 0.86538 0.80152 0.62073 1.00000
  Th11 Th 0.87392 0.33900 0.88452 1.00000
  Th12 Th 0.61414 0.04892 0.27971 1.00000
  Ir1 Ir 0.36824 0.62424 0.37019 1.00000
  Ir2 Ir 0.86824 0.37576 0.12981 1.00000
  Ir3 Ir 0.13176 0.62424 0.87019 1.00000
  Ir4 Ir 0.63176 0.37576 0.62981 1.00000

Get direct link