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Hf7(TlBi)2

Alexandria ALEX

Alex-ID: agm003324924 · Space group: C2/m (#12)

Basic Information

Formula
Hf7(TlBi)2
Alex-ID
agm003324924
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.86
ų
Cell a
5.8728
Å
Cell b
7.2443
Å
Cell c
7.2443
Å
α angle
94.06
°
β angle
108.04
°
γ angle
108.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7(TlBi)2
Hf
7.00 · 63.6%
Tl
2.00 · 18.2%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
0.2244
eV/atom
Corrected total energy
-79.6998
eV
Raw total energy
-79.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
9.4696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

Hf2Bi Hf Tl

Computed at

2022-01-22 09:13:36.981617

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: agm003324924).

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 agm003324924
data_agm003324924
_cell_length_a     5.87276
_cell_length_b     7.24433
_cell_length_c     7.24433
_cell_angle_alpha  94.05528
_cell_angle_beta   108.04389
_cell_angle_gamma  108.04389
_cell_volume       273.85946
_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 0.21544 0.93194 0.40857 1.00000
  Hf2 Hf 0.78456 0.59143 0.06806 1.00000
  Hf3 Hf 0.78456 0.06806 0.59143 1.00000
  Hf4 Hf 0.21544 0.40857 0.93194 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.47776 0.71147 0.71147 1.00000
  Hf7 Hf 0.52224 0.28853 0.28853 1.00000
  Tl1 Tl 0.50000 0.15804 0.84196 1.00000
  Tl2 Tl 0.50000 0.84196 0.15804 1.00000
  Bi1 Bi 0.08549 0.35150 0.35150 1.00000
  Bi2 Bi 0.91451 0.64850 0.64850 1.00000
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