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NbTlAu

Alexandria ALEX

Alex-ID: agm002294557 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
NbTlAu
Alex-ID
agm002294557
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
179.18
ų
Cell a
3.1321
Å
Cell b
8.1275
Å
Cell c
8.1275
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTlAu
Tl
3.00 · 33.3%
Au
3.00 · 33.3%
Nb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4540
eV/atom
Formation energy
0.3469
eV/atom
Corrected total energy
-44.0179
eV
Raw total energy
-44.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

Tl2Au Nb3Au2 Tl

Computed at

2019-01-06 04:34:34

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: agm002294557).

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 agm002294557
data_agm002294557
_cell_length_a     3.13213
_cell_length_b     8.12749
_cell_length_c     8.12749
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.17719
_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
  Tl1 Tl 0.00000 1.00000 0.29826 1.00000
  Tl2 Tl 0.00000 0.70174 0.70174 1.00000
  Tl3 Tl 0.00000 0.29826 0.00000 1.00000
  Au1 Au 0.00000 0.66667 0.33333 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.33333 0.66667 1.00000
  Nb1 Nb 0.50000 0.00000 0.63367 1.00000
  Nb2 Nb 0.50000 0.63367 1.00000 1.00000
  Nb3 Nb 0.50000 0.36633 0.36633 1.00000
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