Navigation

HEAS Data Platform · Materials Science Database

Tb3NdHg4

Alexandria ALEX

Alex-ID: agm017495859 · Space group: R-3m (#166)

Basic Information

Formula
Tb3NdHg4
Alex-ID
agm017495859
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.15
ų
Cell a
9.2201
Å
Cell b
9.2201
Å
Cell c
9.2201
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdHg4
Tb
3.00 · 37.5%
Nd
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4366
eV/atom
Corrected total energy
-23.6062
eV
Raw total energy
-23.6062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
11.0138
Total magnetisation
1.3802
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

TbNdHg2 TbHg

Computed at

2024-12-05 11:55:20

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: agm017495859).

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 agm017495859
data_agm017495859
_cell_length_a     9.22006
_cell_length_b     9.22006
_cell_length_c     9.22006
_cell_angle_alpha  33.54237
_cell_angle_beta   33.54237
_cell_angle_gamma  33.54237
_cell_volume       213.14819
_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
  Tb2 Tb 0.24970 0.24970 0.24970 1.00000
  Tb3 Tb 0.75030 0.75030 0.75030 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87326 0.87326 0.87326 1.00000
  Hg2 Hg 0.62284 0.62284 0.62284 1.00000
  Hg3 Hg 0.12674 0.12674 0.12674 1.00000
  Hg4 Hg 0.37716 0.37716 0.37716 1.00000
Get direct link