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Nd6TlPb5

Alexandria ALEX

Alex-ID: agm006111570 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6TlPb5
Alex-ID
agm006111570
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
361.77
ų
Cell a
5.1332
Å
Cell b
9.1199
Å
Cell c
8.1275
Å
α angle
90.00
°
β angle
71.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlPb5
Pb
5.00 · 41.7%
Tl
1.00 · 8.3%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.4957
eV/atom
Corrected total energy
-55.4907
eV
Raw total energy
-55.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.9192
Total magnetisation
0.0140
μB

Additional Information

Prototype ID

AB5C6_178_spg10

Decomposition

Nd5Pb4 NdTl3 NdPb

Computed at

2023-09-17 23:12:23.723785

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: agm006111570).

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 agm006111570
data_agm006111570
_cell_length_a     5.13321
_cell_length_b     9.11985
_cell_length_c     8.12753
_cell_angle_alpha  90.00036
_cell_angle_beta   71.95600
_cell_angle_gamma  90.00114
_cell_volume       361.77045
_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
  Pb1 Pb 0.66723 0.50000 0.66551 1.00000
  Pb2 Pb 0.33563 1.00000 0.32854 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.66437 0.00000 0.67146 1.00000
  Pb5 Pb 0.33277 0.50000 0.33449 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.83340 0.75258 0.33318 1.00000
  Nd2 Nd 0.83340 0.24742 0.33318 1.00000
  Nd3 Nd 0.50000 0.24879 1.00000 1.00000
  Nd4 Nd 0.50000 0.75121 0.00000 1.00000
  Nd5 Nd 0.16660 0.75258 0.66682 1.00000
  Nd6 Nd 0.16660 0.24742 0.66682 1.00000
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