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Tb2HfIr3

Alexandria ALEX

Alex-ID: agm036333494 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2HfIr3
Alex-ID
agm036333494
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
234.78
ų
Cell a
5.7212
Å
Cell b
5.7212
Å
Cell c
8.2822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HfIr3
Tb
4.00 · 33.3%
Hf
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8989
eV/atom
Corrected total energy
-102.3895
eV
Raw total energy
-102.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Tb2HfIr3

Computed at

2025-03-13 02:04:59

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: agm036333494).

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 agm036333494
data_agm036333494
_cell_length_a     5.72122
_cell_length_b     5.72122
_cell_length_c     8.28222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.77656
_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
  Tb1 Tb 0.66667 0.33333 0.43852 1.00000
  Tb2 Tb 0.33333 0.66667 0.56148 1.00000
  Tb3 Tb 0.33333 0.66667 0.93852 1.00000
  Tb4 Tb 0.66667 0.33333 0.06148 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.17412 0.34824 0.25000 1.00000
  Ir2 Ir 0.34824 0.17412 0.75000 1.00000
  Ir3 Ir 0.82588 0.65176 0.75000 1.00000
  Ir4 Ir 0.17412 0.82588 0.25000 1.00000
  Ir5 Ir 0.82588 0.17412 0.75000 1.00000
  Ir6 Ir 0.65176 0.82588 0.25000 1.00000
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