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Hf6TlFe2

Alexandria ALEX

Alex-ID: agm005704817 · Space group: Immm (#71)

Basic Information

Formula
Hf6TlFe2
Alex-ID
agm005704817
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
359.90
ų
Cell a
7.7902
Å
Cell b
7.7902
Å
Cell c
7.7902
Å
α angle
102.60
°
β angle
111.87
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6TlFe2
Hf
12.00 · 66.7%
Tl
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0919
eV/atom
Corrected total energy
-159.6781
eV
Raw total energy
-159.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
13.3904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Hf4TlFe Hf HfFe

Computed at

2023-07-07 01:14:12.649572

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: agm005704817).

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 agm005704817
data_agm005704817
_cell_length_a     7.79017
_cell_length_b     7.79017
_cell_length_c     7.79017
_cell_angle_alpha  102.59550
_cell_angle_beta   111.86553
_cell_angle_gamma  114.17367
_cell_volume       359.89934
_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 0.48934 0.30381 0.18552 1.00000
  Hf2 Hf 0.51066 0.69619 0.81448 1.00000
  Hf3 Hf 0.88171 0.69619 0.18552 1.00000
  Hf4 Hf 0.11829 0.30381 0.81448 1.00000
  Hf5 Hf 0.21282 0.76537 0.97820 1.00000
  Hf6 Hf 0.78718 0.23463 0.02180 1.00000
  Hf7 Hf 0.78718 0.76537 0.55255 1.00000
  Hf8 Hf 0.21282 0.23463 0.44745 1.00000
  Hf9 Hf 0.31037 0.98050 0.67013 1.00000
  Hf10 Hf 0.68963 0.01950 0.32987 1.00000
  Hf11 Hf 0.68963 0.35976 0.67013 1.00000
  Hf12 Hf 0.31037 0.64024 0.32987 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.36717 0.86717 1.00000
  Fe2 Fe 0.50000 0.63283 0.13283 1.00000
  Fe3 Fe 0.33699 0.00000 0.33699 1.00000
  Fe4 Fe 0.66301 1.00000 0.66301 1.00000
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