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TbNdYHg3

Alexandria ALEX

Alex-ID: agm048415700 · Space group: P2_1/m (#11)

Basic Information

Formula
TbNdYHg3
Alex-ID
agm048415700
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
321.79
ų
Cell a
6.5456
Å
Cell b
5.3320
Å
Cell c
9.2200
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdYHg3
Tb
2.00 · 16.7%
Nd
2.00 · 16.7%
Y
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-39.2966
eV
Raw total energy
-39.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.7533
Total magnetisation
1.6066
μB

Additional Information

Prototype ID

ABCD3_61_spg11

Decomposition

TbY5Hg6 TbNdHg2 NdHg

Computed at

2024-12-09 21:58:55

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: agm048415700).

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 agm048415700
data_agm048415700
_cell_length_a     6.54559
_cell_length_b     5.33197
_cell_length_c     9.22005
_cell_angle_alpha  90.00000
_cell_angle_beta   89.92422
_cell_angle_gamma  90.00000
_cell_volume       321.78740
_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 0.83837 0.25000 0.91673 1.00000
  Tb2 Tb 0.16163 0.75000 0.08327 1.00000
  Nd1 Nd 0.49980 0.25000 0.25001 1.00000
  Nd2 Nd 0.50020 0.75000 0.74999 1.00000
  Y1 Y 0.83841 0.75000 0.41676 1.00000
  Y2 Y 0.16159 0.25000 0.58324 1.00000
  Hg1 Hg 0.67189 0.25000 0.58293 1.00000
  Hg2 Hg 0.67158 0.75000 0.08343 1.00000
  Hg3 Hg 0.00050 0.75000 0.74979 1.00000
  Hg4 Hg 0.32811 0.75000 0.41707 1.00000
  Hg5 Hg 0.99950 0.25000 0.25021 1.00000
  Hg6 Hg 0.32842 0.25000 0.91657 1.00000
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