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Hf7(TlFe)2

Alexandria ALEX

Alex-ID: agm003324925 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf7(TlFe)2
Alex-ID
agm003324925
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.09
ų
Cell a
6.2843
Å
Cell b
6.4581
Å
Cell c
6.2843
Å
α angle
90.00
°
β angle
105.23
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.2847
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-89.6543
eV
Raw total energy
-89.6543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.2738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Hf4TlFe Tl HfFe

Computed at

2022-01-24 11:15:19.450698

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: agm003324925).

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 agm003324925
data_agm003324925
_cell_length_a     6.28429
_cell_length_b     6.45807
_cell_length_c     6.28429
_cell_angle_alpha  90.00135
_cell_angle_beta   105.23058
_cell_angle_gamma  89.99865
_cell_volume       246.08607
_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 0.00001 0.23336 0.49998 1.00000
  Hf2 Hf 0.49998 0.76664 0.00001 1.00000
  Hf3 Hf 0.99999 0.76664 0.50002 1.00000
  Hf4 Hf 0.50002 0.23336 0.99999 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.49999 0.77020 0.50001 1.00000
  Hf7 Hf 0.50001 0.22980 0.49999 1.00000
  Tl1 Tl 0.81473 0.50000 0.81473 1.00000
  Tl2 Tl 0.18527 0.50000 0.18527 1.00000
  Fe1 Fe 0.71524 0.00002 0.28476 1.00000
  Fe2 Fe 0.28476 0.99998 0.71524 1.00000
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