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Tb4CdHg7

Alexandria ALEX

Alex-ID: agm003666062 · Space group: C2/m (#12)

Basic Information

Formula
Tb4CdHg7
Alex-ID
agm003666062
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.68
ų
Cell a
5.3764
Å
Cell b
9.6716
Å
Cell c
7.0446
Å
α angle
78.86
°
β angle
67.57
°
γ angle
73.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CdHg7
Tb
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-24.8057
eV
Raw total energy
-24.8057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
7.6597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tb2CdHg3 TbHg2

Computed at

2022-04-08 17:50:32.461223

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: agm003666062).

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 agm003666062
data_agm003666062
_cell_length_a     5.37640
_cell_length_b     9.67160
_cell_length_c     7.04459
_cell_angle_alpha  78.86408
_cell_angle_beta   67.56730
_cell_angle_gamma  73.86224
_cell_volume       323.67893
_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 0.57963 0.22327 0.61748 1.00000
  Tb2 Tb 0.42037 0.77673 0.38252 1.00000
  Tb3 Tb 0.73660 0.68107 0.84574 1.00000
  Tb4 Tb 0.26340 0.31893 0.15426 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80350 0.91761 0.47539 1.00000
  Hg2 Hg 0.19650 0.08239 0.52461 1.00000
  Hg3 Hg 0.07462 0.65608 0.19468 1.00000
  Hg4 Hg 0.92538 0.34392 0.80532 1.00000
  Hg5 Hg 0.36030 0.53603 0.74337 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63970 0.46397 0.25663 1.00000
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