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TbNdHg

Alexandria ALEX

Alex-ID: agm017808520 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
TbNdHg
Alex-ID
agm017808520
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
175.64
ų
Cell a
3.7159
Å
Cell b
3.7159
Å
Cell c
12.7203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdHg
Tb
2.00 · 33.3%
Nd
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.2893
eV/atom
Corrected total energy
-21.2673
eV
Raw total energy
-21.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.6744
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABC_370_spg63

Decomposition

Nd2Hg Tb2Hg

Computed at

2025-04-16 16:40:01

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: agm017808520).

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 agm017808520
data_agm017808520
_cell_length_a     3.71590
_cell_length_b     3.71590
_cell_length_c     12.72032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.64107
_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 0.13964 1.00000
  Tb2 Tb 0.00000 0.00000 0.43462 1.00000
  Nd1 Nd 0.00000 0.00000 0.83516 1.00000
  Nd2 Nd 0.50000 0.50000 0.63167 1.00000
  Hg1 Hg 0.50000 0.50000 0.28888 1.00000
  Hg2 Hg 0.50000 0.50000 0.99468 1.00000
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