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Hf6TlTc

Alexandria ALEX

Alex-ID: agm003768232 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf6TlTc
Alex-ID
agm003768232
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.03
ų
Cell a
6.2030
Å
Cell b
6.2030
Å
Cell c
5.9257
Å
α angle
110.63
°
β angle
110.63
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6TlTc
Hf
6.00 · 75.0%
Tl
1.00 · 12.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3591
eV/atom
Formation energy
0.2207
eV/atom
Corrected total energy
-70.6872
eV
Raw total energy
-70.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
10.9455
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_270_spg12

Decomposition

Hf4Tc Hf Tl

Computed at

2022-04-20 07:13:13.593897

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: agm003768232).

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 agm003768232
data_agm003768232
_cell_length_a     6.20304
_cell_length_b     6.20304
_cell_length_c     5.92566
_cell_angle_alpha  110.62859
_cell_angle_beta   110.62859
_cell_angle_gamma  107.78916
_cell_volume       174.02928
_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 0.25099 0.25099 0.71029 1.00000
  Hf2 Hf 0.74318 0.25347 0.25645 1.00000
  Hf3 Hf 0.74901 0.74901 0.28971 1.00000
  Hf4 Hf 0.74653 0.25682 0.74355 1.00000
  Hf5 Hf 0.25682 0.74653 0.74355 1.00000
  Hf6 Hf 0.25347 0.74318 0.25645 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
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