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Hf3(TaH2)2

Alexandria ALEX

Alex-ID: agm003340908 · Space group: C2/c (#15)

Basic Information

Formula
Hf3(TaH2)2
Alex-ID
agm003340908
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.97
ų
Cell a
5.3815
Å
Cell b
6.7113
Å
Cell c
6.7113
Å
α angle
103.50
°
β angle
80.39
°
γ angle
80.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(TaH2)2
Hf
6.00 · 33.3%
Ta
4.00 · 22.2%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.1679
eV/atom
Corrected total energy
-136.0712
eV
Raw total energy
-136.0711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.6419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_470_spg15

Decomposition

Hf2H3 Ta HfH

Computed at

2022-01-29 14:14:20.671522

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: agm003340908).

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 agm003340908
data_agm003340908
_cell_length_a     5.38149
_cell_length_b     6.71131
_cell_length_c     6.71131
_cell_angle_alpha  103.49555
_cell_angle_beta   80.39298
_cell_angle_gamma  80.39298
_cell_volume       226.97363
_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 0.95969 0.97942 0.21606 1.00000
  Hf2 Hf 0.54031 0.78394 0.02058 1.00000
  Hf3 Hf 0.04031 0.02058 0.78394 1.00000
  Hf4 Hf 0.45969 0.21606 0.97942 1.00000
  Hf5 Hf 0.25000 0.60588 0.39412 1.00000
  Hf6 Hf 0.75000 0.39412 0.60588 1.00000
  Ta1 Ta 0.37671 0.16504 0.41589 1.00000
  Ta2 Ta 0.12329 0.58411 0.83496 1.00000
  Ta3 Ta 0.62329 0.83496 0.58411 1.00000
  Ta4 Ta 0.87671 0.41589 0.16504 1.00000
  H1 H 0.41258 0.85960 0.36490 1.00000
  H2 H 0.08742 0.63510 0.14040 1.00000
  H3 H 0.58742 0.14040 0.63510 1.00000
  H4 H 0.91258 0.36490 0.85960 1.00000
  H5 H 0.03913 0.13862 0.51574 1.00000
  H6 H 0.46087 0.48426 0.86138 1.00000
  H7 H 0.96087 0.86138 0.48426 1.00000
  H8 H 0.53913 0.51574 0.13862 1.00000
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