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Nd4TlHg3

Alexandria ALEX

Alex-ID: agm005963680 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4TlHg3
Alex-ID
agm005963680
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.89
ų
Cell a
5.4383
Å
Cell b
5.4386
Å
Cell c
8.6736
Å
α angle
108.31
°
β angle
108.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TlHg3
Tl
1.00 · 12.5%
Nd
4.00 · 50.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.4251
eV/atom
Corrected total energy
-25.9394
eV
Raw total energy
-25.9394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.9230
Total magnetisation
2.1222
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

Nd6Tl5Hg NdHg

Computed at

2023-09-30 21:25:52.211971

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: agm005963680).

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 agm005963680
data_agm005963680
_cell_length_a     5.43833
_cell_length_b     5.43863
_cell_length_c     8.67359
_cell_angle_alpha  108.30866
_cell_angle_beta   108.27025
_cell_angle_gamma  90.00000
_cell_volume       229.89085
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.37335 0.37326 0.74670 1.00000
  Nd2 Nd 0.62665 0.62674 0.25330 1.00000
  Nd3 Nd 0.12666 0.12663 0.25331 1.00000
  Nd4 Nd 0.87334 0.87337 0.74669 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.75022 0.25010 0.50043 1.00000
  Hg3 Hg 0.24978 0.74990 0.49957 1.00000
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