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HfThTiIr2

Alexandria ALEX

Alex-ID: agm005017603 · Space group: I-4m2 (#119)

Basic Information

Formula
HfThTiIr2
Alex-ID
agm005017603
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
105.46
ų
Cell a
4.3720
Å
Cell b
4.3720
Å
Cell c
6.3243
Å
α angle
110.22
°
β angle
110.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfThTiIr2
Hf
1.00 · 20.0%
Th
1.00 · 20.0%
Ti
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.7902
eV/atom
Corrected total energy
-46.9437
eV
Raw total energy
-46.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

HfTiIr ThIr

Computed at

2022-07-05 04:44:30.148997

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: agm005017603).

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 agm005017603
data_agm005017603
_cell_length_a     4.37199
_cell_length_b     4.37199
_cell_length_c     6.32426
_cell_angle_alpha  110.22161
_cell_angle_beta   110.22161
_cell_angle_gamma  90.00000
_cell_volume       105.45687
_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 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.61982 0.61982 0.23963 1.00000
  Ir2 Ir 0.38018 0.38018 0.76037 1.00000
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