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Nb5(TlPb)2

Alexandria ALEX

Alex-ID: agm009697360 · Space group: Cmce (#64)

Basic Information

Formula
Nb5(TlPb)2
Alex-ID
agm009697360
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
392.58
ų
Cell a
8.0370
Å
Cell b
8.0370
Å
Cell c
7.3707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5(TlPb)2
Nb
10.00 · 55.6%
Tl
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.5512
eV/atom
Formation energy
0.5426
eV/atom
Corrected total energy
-115.2289
eV
Raw total energy
-115.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

TlPb Nb

Computed at

2024-05-30 06:03:08.485965

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: agm009697360).

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 agm009697360
data_agm009697360
_cell_length_a     8.03702
_cell_length_b     8.03702
_cell_length_c     7.37067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.45377
_cell_volume       392.58342
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.28715 0.01289 0.65978 1.00000
  Nb4 Nb 0.98711 0.71285 0.34022 1.00000
  Nb5 Nb 0.48711 0.21285 0.15978 1.00000
  Nb6 Nb 0.78715 0.51289 0.84022 1.00000
  Nb7 Nb 0.71285 0.98711 0.34022 1.00000
  Nb8 Nb 0.01289 0.28715 0.65978 1.00000
  Nb9 Nb 0.51289 0.78715 0.84022 1.00000
  Nb10 Nb 0.21285 0.48711 0.15978 1.00000
  Tl1 Tl 0.70225 0.29775 0.50000 1.00000
  Tl2 Tl 0.20225 0.79775 0.00000 1.00000
  Tl3 Tl 0.29775 0.70225 0.50000 1.00000
  Tl4 Tl 0.79775 0.20225 0.00000 1.00000
  Pb1 Pb 0.35387 0.35387 0.85647 1.00000
  Pb2 Pb 0.64613 0.64613 0.14353 1.00000
  Pb3 Pb 0.14613 0.14613 0.35647 1.00000
  Pb4 Pb 0.85387 0.85387 0.64353 1.00000
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