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Hf2NbTl

Alexandria ALEX

Alex-ID: agm002111118 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Hf2NbTl
Alex-ID
agm002111118
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
339.47
ų
Cell a
5.2621
Å
Cell b
6.3176
Å
Cell c
10.3944
Å
α angle
90.00
°
β angle
100.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NbTl
Hf
8.00 · 50.0%
Nb
4.00 · 25.0%
Tl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-127.7143
eV
Raw total energy
-127.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
17.6099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3897_spg12

Decomposition

Hf2NbTl

Computed at

2021-11-11 14:41:18.401462

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: agm002111118).

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 agm002111118
data_agm002111118
_cell_length_a     5.26214
_cell_length_b     6.31758
_cell_length_c     10.39439
_cell_angle_alpha  90.00000
_cell_angle_beta   100.76659
_cell_angle_gamma  90.00000
_cell_volume       339.46803
_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 0.41314 0.00000 0.40596 1.00000
  Hf2 Hf 0.41314 0.50000 0.90596 1.00000
  Hf3 Hf 0.49658 0.24796 0.15102 1.00000
  Hf4 Hf 0.49658 0.75204 0.15102 1.00000
  Hf5 Hf 0.49658 0.74796 0.65102 1.00000
  Hf6 Hf 0.49658 0.25204 0.65102 1.00000
  Hf7 Hf 0.97412 0.00000 0.62710 1.00000
  Hf8 Hf 0.97412 0.50000 0.12710 1.00000
  Nb1 Nb 0.89309 0.24333 0.38979 1.00000
  Nb2 Nb 0.89309 0.75667 0.38979 1.00000
  Nb3 Nb 0.89309 0.74333 0.88979 1.00000
  Nb4 Nb 0.89309 0.25667 0.88979 1.00000
  Tl1 Tl 0.39053 0.00000 0.88868 1.00000
  Tl2 Tl 0.39053 0.50000 0.38868 1.00000
  Tl3 Tl 0.99624 0.00000 0.14820 1.00000
  Tl4 Tl 0.99624 0.50000 0.64820 1.00000
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