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Nd4TlHg2Pb

Alexandria ALEX

Alex-ID: agm004807253 · Space group: R-3m (#166)

Basic Information

Formula
Nd4TlHg2Pb
Alex-ID
agm004807253
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.02
ų
Cell a
5.4825
Å
Cell b
5.4825
Å
Cell c
9.5313
Å
α angle
73.29
°
β angle
73.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TlHg2Pb
Nd
4.00 · 50.0%
Tl
1.00 · 12.5%
Hg
2.00 · 25.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.4573
eV/atom
Corrected total energy
-29.5446
eV
Raw total energy
-29.5446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2923
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Nd3Hg4 Nd5HgPb3 Nd6Tl5Hg NdHg

Computed at

2023-01-27 10:03:11.286507

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: agm004807253).

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 agm004807253
data_agm004807253
_cell_length_a     5.48249
_cell_length_b     5.48249
_cell_length_c     9.53126
_cell_angle_alpha  73.28532
_cell_angle_beta   73.28532
_cell_angle_gamma  60.00000
_cell_volume       234.02428
_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
  Nd1 Nd 0.37470 0.37470 0.87591 1.00000
  Nd2 Nd 0.87569 0.87569 0.37293 1.00000
  Nd3 Nd 0.12431 0.12431 0.62707 1.00000
  Nd4 Nd 0.62530 0.62530 0.12409 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.75439 0.75439 0.73682 1.00000
  Hg2 Hg 0.24561 0.24561 0.26318 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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