Navigation

HEAS Data Platform · Materials Science Database

Hf(PaTe3)2

Alexandria ALEX

Alex-ID: agm005757691 · Space group: C2/m (#12)

Basic Information

Formula
Hf(PaTe3)2
Alex-ID
agm005757691
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.70
ų
Cell a
4.1953
Å
Cell b
8.9280
Å
Cell c
9.7406
Å
α angle
106.60
°
β angle
102.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(PaTe3)2
Hf
1.00 · 11.1%
Pa
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.7829
eV/atom
Corrected total energy
-54.8474
eV
Raw total energy
-54.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.2729
Total magnetisation
1.9950
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

PaTe2 HfTe2

Computed at

2023-07-09 19:46:08.370777

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: agm005757691).

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 agm005757691
data_agm005757691
_cell_length_a     4.19534
_cell_length_b     8.92804
_cell_length_c     9.74060
_cell_angle_alpha  106.59773
_cell_angle_beta   102.43625
_cell_angle_gamma  90.00000
_cell_volume       340.70187
_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 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.83737 0.67403 0.67474 1.00000
  Pa2 Pa 0.16263 0.32597 0.32526 1.00000
  Te1 Te 0.34022 0.92469 0.68043 1.00000
  Te2 Te 0.99614 0.22793 0.99228 1.00000
  Te3 Te 0.66792 0.58056 0.33584 1.00000
  Te4 Te 0.00386 0.77207 0.00772 1.00000
  Te5 Te 0.65978 0.07531 0.31957 1.00000
  Te6 Te 0.33208 0.41944 0.66416 1.00000
Get direct link