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Hf15TlPb4

Alexandria ALEX

Alex-ID: agm006038211 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf15TlPb4
Alex-ID
agm006038211
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
445.33
ų
Cell a
4.4641
Å
Cell b
4.4641
Å
Cell c
22.3465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf15TlPb4
Hf
15.00 · 75.0%
Tl
1.00 · 5.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-166.5668
eV
Raw total energy
-166.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Hf8Pb Tl Hf2Pb

Computed at

2023-08-15 04:10:42.643961

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: agm006038211).

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 agm006038211
data_agm006038211
_cell_length_a     4.46413
_cell_length_b     4.46413
_cell_length_c     22.34648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.33057
_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 0.50000 0.19826 1.00000
  Hf3 Hf 0.50000 0.50000 0.39973 1.00000
  Hf4 Hf 0.50000 0.50000 0.60027 1.00000
  Hf5 Hf 0.50000 0.50000 0.80174 1.00000
  Hf6 Hf 0.50000 0.00000 0.09877 1.00000
  Hf7 Hf 0.50000 0.00000 0.29918 1.00000
  Hf8 Hf 0.50000 0.00000 0.50000 1.00000
  Hf9 Hf 0.50000 0.00000 0.70082 1.00000
  Hf10 Hf 0.50000 0.00000 0.90123 1.00000
  Hf11 Hf 0.00000 0.50000 0.09877 1.00000
  Hf12 Hf 0.00000 0.50000 0.29918 1.00000
  Hf13 Hf 0.00000 0.50000 0.50000 1.00000
  Hf14 Hf 0.00000 0.50000 0.70082 1.00000
  Hf15 Hf 0.00000 0.50000 0.90123 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.19967 1.00000
  Pb2 Pb 0.00000 0.00000 0.39952 1.00000
  Pb3 Pb 0.00000 0.00000 0.60048 1.00000
  Pb4 Pb 0.00000 0.00000 0.80033 1.00000
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