Navigation

HEAS Data Platform · Materials Science Database

HfPaTe3

Alexandria ALEX

Alex-ID: agm005819782 · Space group: P2_1/m (#11)

Basic Information

Formula
HfPaTe3
Alex-ID
agm005819782
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
286.62
ų
Cell a
3.9774
Å
Cell b
8.3708
Å
Cell c
8.7093
Å
α angle
81.29
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPaTe3
Hf
2.00 · 20.0%
Pa
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.7343
eV/atom
Corrected total energy
-65.0973
eV
Raw total energy
-65.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.0553
Total magnetisation
2.0085
μB

Additional Information

Prototype ID

ABC3_5510_spg11

Decomposition

Hf3Te4 PaTe2 Hf3Te2

Computed at

2023-07-06 02:31:41.717448

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: agm005819782).

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 agm005819782
data_agm005819782
_cell_length_a     3.97736
_cell_length_b     8.37081
_cell_length_c     8.70926
_cell_angle_alpha  81.29280
_cell_angle_beta   89.99970
_cell_angle_gamma  90.00723
_cell_volume       286.62190
_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 0.18336 0.31029 0.81767 1.00000
  Hf2 Hf 0.68338 0.55010 0.58872 1.00000
  Pa1 Pa 0.18337 0.80795 0.98551 1.00000
  Pa2 Pa 0.68341 0.05244 0.42087 1.00000
  Te1 Te 0.68337 0.05866 0.79503 1.00000
  Te2 Te 0.18339 0.80173 0.61135 1.00000
  Te3 Te 0.68340 0.73183 0.26543 1.00000
  Te4 Te 0.68337 0.52120 0.92890 1.00000
  Te5 Te 0.18339 0.12854 0.14096 1.00000
  Te6 Te 0.18339 0.33920 0.47748 1.00000
Get direct link