Navigation

HEAS Data Platform · Materials Science Database

TbNd3Hg4

Alexandria ALEX

Alex-ID: agm052187828 · Space group: Pmmm (#47)

Basic Information

Formula
TbNd3Hg4
Alex-ID
agm052187828
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
221.68
ų
Cell a
3.8467
Å
Cell b
5.3626
Å
Cell c
10.7463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0035
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-23.9106
eV
Raw total energy
-23.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.7435
Total magnetisation
1.6939
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

TbNdHg2 NdHg

Computed at

2024-11-10 11:04:51.833223

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: agm052187828).

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 agm052187828
data_agm052187828
_cell_length_a     3.84673
_cell_length_b     5.36259
_cell_length_c     10.74631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.67951
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.74989 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.25011 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.25823 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00000 0.50000 0.74177 1.00000
Get direct link