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HfPa5Tc6

Alexandria ALEX

Alex-ID: agm006136015 · Space group: P-1 (#2)

Basic Information

Formula
HfPa5Tc6
Alex-ID
agm006136015
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.42
ų
Cell a
4.8181
Å
Cell b
6.6983
Å
Cell c
8.5852
Å
α angle
67.88
°
β angle
66.79
°
γ angle
84.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPa5Tc6
Pa
5.00 · 41.7%
Hf
1.00 · 8.3%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.2658
eV/atom
Corrected total energy
-122.8324
eV
Raw total energy
-122.8324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Hf3PaTc4 PaTc

Computed at

2023-09-10 16:16:21.353477

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: agm006136015).

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 agm006136015
data_agm006136015
_cell_length_a     4.81805
_cell_length_b     6.69828
_cell_length_c     8.58519
_cell_angle_alpha  67.88281
_cell_angle_beta   66.79042
_cell_angle_gamma  84.63241
_cell_volume       235.41609
_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
  Pa1 Pa 0.71267 0.14971 0.66143 1.00000
  Pa2 Pa 0.27247 0.34239 0.35203 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.72753 0.65761 0.64797 1.00000
  Pa5 Pa 0.28733 0.85029 0.33857 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.79352 0.59800 0.30853 1.00000
  Tc2 Tc 0.78786 0.10466 0.31102 1.00000
  Tc3 Tc 0.51091 0.74809 0.00277 1.00000
  Tc4 Tc 0.48909 0.25191 0.99723 1.00000
  Tc5 Tc 0.21214 0.89534 0.68898 1.00000
  Tc6 Tc 0.20648 0.40200 0.69147 1.00000
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