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Hf(PaTc2)2

Alexandria ALEX

Alex-ID: agm006019262 · Space group: R-3m (#166)

Basic Information

Formula
Hf(PaTc2)2
Alex-ID
agm006019262
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.00
ų
Cell a
4.5249
Å
Cell b
4.5249
Å
Cell c
8.2630
Å
α angle
74.11
°
β angle
74.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(PaTc2)2
Hf
1.00 · 14.3%
Pa
2.00 · 28.6%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-70.5827
eV
Raw total energy
-70.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1350
eV
DOS at Fermi level
3.7355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Hf3PaTc4 PaTc2 PaTc

Computed at

2023-10-16 09:06:11

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: agm006019262).

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 agm006019262
data_agm006019262
_cell_length_a     4.52488
_cell_length_b     4.52488
_cell_length_c     8.26302
_cell_angle_alpha  74.10947
_cell_angle_beta   74.10947
_cell_angle_gamma  60.00008
_cell_volume       139.00018
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.76049 0.76049 0.71854 1.00000
  Pa2 Pa 0.23951 0.23951 0.28146 1.00000
  Tc1 Tc 0.88623 0.88623 0.34131 1.00000
  Tc2 Tc 0.11377 0.11377 0.65869 1.00000
  Tc3 Tc 0.62516 0.62516 0.12451 1.00000
  Tc4 Tc 0.37484 0.37484 0.87549 1.00000
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