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HfTe2Pb

Alexandria ALEX

Alex-ID: agm005803523 · Space group: C2/m (#12)

Basic Information

Formula
HfTe2Pb
Alex-ID
agm005803523
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.58
ų
Cell a
3.8738
Å
Cell b
6.7774
Å
Cell c
10.4197
Å
α angle
81.92
°
β angle
78.80
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTe2Pb
Hf
2.00 · 25.0%
Te
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.5423
eV/atom
Corrected total energy
-44.2284
eV
Raw total energy
-44.2284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0770
eV
DOS at Fermi level
3.7548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

HfTe2 Pb

Computed at

2023-07-13 16:40:39.537082

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: agm005803523).

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 agm005803523
data_agm005803523
_cell_length_a     3.87381
_cell_length_b     6.77742
_cell_length_c     10.41974
_cell_angle_alpha  81.91881
_cell_angle_beta   78.80408
_cell_angle_gamma  90.03907
_cell_volume       265.58321
_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 0.03710 0.17088 0.30198 1.00000
  Hf2 Hf 0.53706 0.67092 0.30197 1.00000
  Te1 Te 0.62986 0.37766 0.12400 1.00000
  Te2 Te 0.94366 0.46501 0.48061 1.00000
  Te3 Te 0.44434 0.96414 0.47999 1.00000
  Te4 Te 0.13048 0.87679 0.12333 1.00000
  Pb1 Pb 0.28915 0.87030 0.80153 1.00000
  Pb2 Pb 0.78790 0.47047 0.80232 1.00000
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