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Tb2Nd3Hg2

Alexandria ALEX

Alex-ID: agm009043148 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd3Hg2
Alex-ID
agm009043148
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.41
ų
Cell a
6.7642
Å
Cell b
6.7642
Å
Cell c
8.7828
Å
α angle
81.19
°
β angle
98.81
°
γ angle
147.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Hg2
Tb
2.00 · 28.6%
Nd
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2517
eV/atom
Corrected total energy
-26.0658
eV
Raw total energy
-26.0658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Nd2Hg Tb2Hg Nd

Computed at

2025-05-07 03:10:47

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: agm009043148).

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 agm009043148
data_agm009043148
_cell_length_a     6.76419
_cell_length_b     6.76419
_cell_length_c     8.78283
_cell_angle_alpha  81.19273
_cell_angle_beta   98.80727
_cell_angle_gamma  147.62788
_cell_volume       212.40604
_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 0.87142 0.12858 0.05277 1.00000
  Tb2 Tb 0.12858 0.87142 0.94723 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.74293 0.25707 0.67003 1.00000
  Nd3 Nd 0.25707 0.74293 0.32997 1.00000
  Hg1 Hg 0.54972 0.45028 0.22186 1.00000
  Hg2 Hg 0.45028 0.54972 0.77814 1.00000
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