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Hf(PbSe2)2

Alexandria ALEX

Alex-ID: agm078908665 · Space group: Pbam (#55)

Basic Information

Formula
Hf(PbSe2)2
Alex-ID
agm078908665
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
438.48
ų
Cell a
4.0500
Å
Cell b
8.9939
Å
Cell c
12.0380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(PbSe2)2
Hf
2.00 · 14.3%
Pb
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.8678
eV/atom
Corrected total energy
-74.8144
eV
Raw total energy
-74.8144
eV

Electronic Structure

Indirect band gap
0.2848
eV
Direct band gap
0.7535
eV
DOS at Fermi level
0.0748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

HfSe2 PbSe

Computed at

2025-01-10 03:58:02

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: agm078908665).

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 agm078908665
data_agm078908665
_cell_length_a     4.04995
_cell_length_b     8.99387
_cell_length_c     12.03801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.48138
_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 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.73536 0.74174 1.00000
  Pb2 Pb 0.00000 0.26464 0.25826 1.00000
  Pb3 Pb 0.00000 0.23536 0.75826 1.00000
  Pb4 Pb 0.00000 0.76464 0.24174 1.00000
  Se1 Se 0.50000 0.51711 0.22462 1.00000
  Se2 Se 0.50000 0.48289 0.77538 1.00000
  Se3 Se 0.50000 0.01711 0.27538 1.00000
  Se4 Se 0.50000 0.98289 0.72462 1.00000
  Se5 Se 0.00000 0.70502 0.99113 1.00000
  Se6 Se 0.00000 0.29498 0.00887 1.00000
  Se7 Se 0.00000 0.20502 0.50887 1.00000
  Se8 Se 0.00000 0.79498 0.49113 1.00000
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