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HfTlBi

Alexandria ALEX

Alex-ID: agm005678996 · Space group: C2/m (#12)

Basic Information

Formula
HfTlBi
Alex-ID
agm005678996
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.33
ų
Cell a
3.3230
Å
Cell b
5.6855
Å
Cell c
10.5487
Å
α angle
73.48
°
β angle
61.70
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTlBi
Hf
2.00 · 33.3%
Tl
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-32.4291
eV
Raw total energy
-32.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
2.9892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9204_spg12

Decomposition

Tl HfBi

Computed at

2023-06-17 13:25:21.240264

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: agm005678996).

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 agm005678996
data_agm005678996
_cell_length_a     3.32302
_cell_length_b     5.68553
_cell_length_c     10.54871
_cell_angle_alpha  73.47844
_cell_angle_beta   61.70273
_cell_angle_gamma  73.07896
_cell_volume       165.32989
_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 0.26437 0.21893 0.41736 1.00000
  Hf2 Hf 0.73563 0.78107 0.58264 1.00000
  Tl1 Tl 0.23754 0.22782 0.09905 1.00000
  Tl2 Tl 0.76246 0.77218 0.90095 1.00000
  Bi1 Bi 0.69128 0.71185 0.30296 1.00000
  Bi2 Bi 0.30872 0.28815 0.69704 1.00000
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