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Tb2CeHg3

Alexandria ALEX

Alex-ID: agm034575615 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2CeHg3
Alex-ID
agm034575615
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.47
ų
Cell a
8.5346
Å
Cell b
8.5346
Å
Cell c
3.6950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeHg3
Tb
2.00 · 33.3%
Ce
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-18.5517
eV
Raw total energy
-18.5517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
12.5081
Total magnetisation
1.8395
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

TbCeHg4 Ce2Hg TbHg

Computed at

2025-03-18 10:16:01

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: agm034575615).

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 agm034575615
data_agm034575615
_cell_length_a     8.53457
_cell_length_b     8.53457
_cell_length_c     3.69495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.39867
_cell_volume       160.47091
_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 0.16430 0.83570 0.50000 1.00000
  Tb2 Tb 0.83570 0.16430 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.67374 0.32626 0.00000 1.00000
  Hg3 Hg 0.32626 0.67374 0.00000 1.00000
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