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HfNbTl2

Alexandria ALEX

Alex-ID: agm002111140 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
HfNbTl2
Alex-ID
agm002111140
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
177.73
ų
Cell a
10.0828
Å
Cell b
3.2114
Å
Cell c
5.4890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbTl2
Hf
2.00 · 25.0%
Nb
2.00 · 25.0%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2598
eV/atom
Formation energy
0.2490
eV/atom
Corrected total energy
-47.5195
eV
Raw total energy
-47.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.4413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2979_spg8

Decomposition

Hf2NbTl HfNb17 Tl

Computed at

2021-11-11 14:38:14.463540

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: agm002111140).

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 agm002111140
data_agm002111140
_cell_length_a     10.08279
_cell_length_b     3.21136
_cell_length_c     5.48898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.73049
_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 0.00000 0.50000 0.74085 1.00000
  Hf2 Hf 0.50000 0.00000 0.24085 1.00000
  Nb1 Nb 0.00000 0.00000 0.20769 1.00000
  Nb2 Nb 0.50000 0.50000 0.70769 1.00000
  Tl1 Tl 0.74151 0.00000 0.88019 1.00000
  Tl2 Tl 0.25849 0.00000 0.88019 1.00000
  Tl3 Tl 0.24151 0.50000 0.38019 1.00000
  Tl4 Tl 0.75849 0.50000 0.38019 1.00000
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