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Hf2(CdPb)3

Alexandria ALEX

Alex-ID: agm009707011 · Space group: C2/m (#12)

Basic Information

Formula
Hf2(CdPb)3
Alex-ID
agm009707011
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.22
ų
Cell a
10.5682
Å
Cell b
10.5682
Å
Cell c
5.9394
Å
α angle
83.60
°
β angle
83.60
°
γ angle
17.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(CdPb)3
Hf
2.00 · 25.0%
Cd
3.00 · 37.5%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.0887
eV/atom
Corrected total energy
-33.0928
eV
Raw total energy
-33.0928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
2.3042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1489_spg2

Decomposition

HfCd Pb Cd

Computed at

2024-03-10 06:21:51.203612

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: agm009707011).

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 agm009707011
data_agm009707011
_cell_length_a     10.56818
_cell_length_b     10.56818
_cell_length_c     5.93936
_cell_angle_alpha  83.60233
_cell_angle_beta   83.60233
_cell_angle_gamma  17.86685
_cell_volume       202.21951
_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 0.74782 0.74782 0.21770 1.00000
  Hf2 Hf 0.25218 0.25218 0.78230 1.00000
  Cd1 Cd 0.12779 0.12779 0.13573 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.87221 0.87221 0.86427 1.00000
  Pb1 Pb 0.63415 0.63415 0.61975 1.00000
  Pb2 Pb 0.36585 0.36585 0.38025 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
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