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TbNd3Hg4

Alexandria ALEX

Alex-ID: agm050052099 · Space group: I4/mmm (#139)

Basic Information

Formula
TbNd3Hg4
Alex-ID
agm050052099
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.95
ų
Cell a
8.5504
Å
Cell b
8.5504
Å
Cell c
8.5504
Å
α angle
143.30
°
β angle
143.30
°
γ angle
52.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Hg4
Tb
1.00 · 12.5%
Nd
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.4399
eV/atom
Corrected total energy
-23.9125
eV
Raw total energy
-23.9125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.0481
Total magnetisation
1.6747
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

TbNdHg2 NdHg

Computed at

2024-11-07 23:54:21.984138

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: agm050052099).

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 agm050052099
data_agm050052099
_cell_length_a     8.55039
_cell_length_b     8.55039
_cell_length_c     8.55039
_cell_angle_alpha  143.29598
_cell_angle_beta   143.29598
_cell_angle_gamma  52.88136
_cell_volume       221.94787
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.24749 0.24749 0.00000 1.00000
  Nd3 Nd 0.75251 0.75251 0.00000 1.00000
  Hg1 Hg 0.87848 0.37848 0.50000 1.00000
  Hg2 Hg 0.12152 0.62152 0.50000 1.00000
  Hg3 Hg 0.62152 0.12152 0.50000 1.00000
  Hg4 Hg 0.37848 0.87848 0.50000 1.00000
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