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Tb4Cd3Hg2

Alexandria ALEX

Alex-ID: agm005633554 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb4Cd3Hg2
Alex-ID
agm005633554
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
232.50
ų
Cell a
5.1980
Å
Cell b
5.1980
Å
Cell c
9.9352
Å
α angle
89.99
°
β angle
89.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Cd3Hg2
Tb
4.00 · 44.4%
Cd
3.00 · 33.3%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-24.9548
eV
Raw total energy
-24.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1027
eV
DOS at Fermi level
7.1386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Tb3CdHg2 TbCd2

Computed at

2023-07-03 11:31:08.381728

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: agm005633554).

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 agm005633554
data_agm005633554
_cell_length_a     5.19802
_cell_length_b     5.19802
_cell_length_c     9.93524
_cell_angle_alpha  89.99173
_cell_angle_beta   89.99173
_cell_angle_gamma  60.01055
_cell_volume       232.50461
_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 0.66670 0.66670 0.11906 1.00000
  Tb2 Tb 1.00000 1.00000 0.67052 1.00000
  Tb3 Tb 0.00000 0.00000 0.32948 1.00000
  Tb4 Tb 0.33330 0.33330 0.88094 1.00000
  Cd1 Cd 0.33334 0.33334 0.52206 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.66666 0.66666 0.47794 1.00000
  Hg1 Hg 0.33332 0.33332 0.19483 1.00000
  Hg2 Hg 0.66668 0.66668 0.80517 1.00000
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