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Hf(Pb3Se4)2

Alexandria ALEX

Alex-ID: agm042372085 · Space group: Fm-3m (#225)

Basic Information

Formula
Hf(Pb3Se4)2
Alex-ID
agm042372085
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
461.57
ų
Cell a
8.6746
Å
Cell b
8.6746
Å
Cell c
8.6746
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Pb3Se4)2
Hf
1.00 · 6.7%
Pb
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-70.8364
eV
Raw total energy
-70.8364
eV

Electronic Structure

Indirect band gap
0.8431
eV
Direct band gap
0.9827
eV
DOS at Fermi level
-0.1524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

HfSe2 PbSe

Computed at

2024-12-09 16:05:11

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: agm042372085).

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 agm042372085
data_agm042372085
_cell_length_a     8.67460
_cell_length_b     8.67460
_cell_length_c     8.67460
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       461.56572
_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 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.50000 0.50000 1.00000
  Pb6 Pb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
  Se2 Se 0.25000 0.25000 0.25000 1.00000
  Se3 Se 0.27756 0.72244 0.27756 1.00000
  Se4 Se 0.72244 0.27756 0.72244 1.00000
  Se5 Se 0.72244 0.27756 0.27756 1.00000
  Se6 Se 0.27756 0.72244 0.72244 1.00000
  Se7 Se 0.27756 0.27756 0.72244 1.00000
  Se8 Se 0.72244 0.72244 0.27756 1.00000
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