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TbCeHg3

Alexandria ALEX

Alex-ID: agm005897537 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbCeHg3
Alex-ID
agm005897537
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.55
ų
Cell a
3.5166
Å
Cell b
5.0066
Å
Cell c
14.9027
Å
α angle
90.00
°
β angle
96.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeHg3
Tb
2.00 · 20.0%
Ce
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.3411
eV/atom
Corrected total energy
-26.7092
eV
Raw total energy
-26.7092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.9114
Total magnetisation
2.5738
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

TbCeHg4 Ce2Hg TbHg

Computed at

2023-07-03 06:20:49.983841

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: agm005897537).

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 agm005897537
data_agm005897537
_cell_length_a     3.51660
_cell_length_b     5.00661
_cell_length_c     14.90271
_cell_angle_alpha  90.00000
_cell_angle_beta   96.77584
_cell_angle_gamma  90.00000
_cell_volume       260.54815
_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 0.21135 0.75000 0.42271 1.00000
  Tb2 Tb 0.78865 0.25000 0.57729 1.00000
  Ce1 Ce 0.92454 0.75000 0.84907 1.00000
  Ce2 Ce 0.07546 0.25000 0.15093 1.00000
  Hg1 Hg 0.62271 0.75000 0.24543 1.00000
  Hg2 Hg 0.37729 0.25000 0.75457 1.00000
  Hg3 Hg 0.52433 0.75000 0.04866 1.00000
  Hg4 Hg 0.47567 0.25000 0.95134 1.00000
  Hg5 Hg 0.68104 0.25000 0.36208 1.00000
  Hg6 Hg 0.31896 0.75000 0.63792 1.00000
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