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Tb6Hg3N

Alexandria ALEX

Alex-ID: agm003580909 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tb6Hg3N
Alex-ID
agm003580909
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
524.48
ų
Cell a
6.5305
Å
Cell b
7.9940
Å
Cell c
10.0762
Å
α angle
90.00
°
β angle
85.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Hg3N
Tb
12.00 · 60.0%
Hg
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.5607
eV/atom
Corrected total energy
-84.8716
eV
Raw total energy
-84.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.2984
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Tb2Hg Tb3HgN TbHg

Computed at

2022-03-30 12:01:11.268103

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: agm003580909).

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 agm003580909
data_agm003580909
_cell_length_a     6.53051
_cell_length_b     7.99398
_cell_length_c     10.07616
_cell_angle_alpha  90.00000
_cell_angle_beta   85.60921
_cell_angle_gamma  90.00000
_cell_volume       524.48030
_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 0.68077 0.14523 0.94770 1.00000
  Tb2 Tb 0.61918 0.22205 0.56458 1.00000
  Tb3 Tb 0.65059 0.44976 0.27653 1.00000
  Tb4 Tb 0.34941 0.55024 0.72347 1.00000
  Tb5 Tb 0.38082 0.77795 0.43542 1.00000
  Tb6 Tb 0.31923 0.85477 0.05230 1.00000
  Tb7 Tb 0.18077 0.35477 0.44770 1.00000
  Tb8 Tb 0.11918 0.27795 0.06458 1.00000
  Tb9 Tb 0.15059 0.05024 0.77653 1.00000
  Tb10 Tb 0.84941 0.94976 0.22347 1.00000
  Tb11 Tb 0.88082 0.72205 0.93542 1.00000
  Tb12 Tb 0.81923 0.64523 0.55230 1.00000
  Hg1 Hg 0.57786 0.88666 0.73774 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.42214 0.11334 0.26226 1.00000
  Hg4 Hg 0.07786 0.61334 0.23774 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.92214 0.38666 0.76226 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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