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Tb2CeTmHg4

Alexandria ALEX

Alex-ID: agm017692178 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2CeTmHg4
Alex-ID
agm017692178
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.49
ų
Cell a
9.2077
Å
Cell b
9.2077
Å
Cell c
9.2077
Å
α angle
33.39
°
β angle
33.39
°
γ angle
33.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeTmHg4
Tb
2.00 · 25.0%
Ce
1.00 · 12.5%
Tm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.3843
eV/atom
Corrected total energy
-24.1880
eV
Raw total energy
-24.1880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7715
Total magnetisation
2.1112
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

TbTm4Hg5 Ce2Hg TbHg TbCeHg4

Computed at

2025-07-01 18:26:27

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: agm017692178).

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 agm017692178
data_agm017692178
_cell_length_a     9.20766
_cell_length_b     9.20766
_cell_length_c     9.20766
_cell_angle_alpha  33.38580
_cell_angle_beta   33.38580
_cell_angle_gamma  33.38580
_cell_volume       210.48764
_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 0.24992 0.24992 0.24992 1.00000
  Tb2 Tb 0.75008 0.75008 0.75008 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.87246 0.87246 0.87246 1.00000
  Hg2 Hg 0.62147 0.62147 0.62147 1.00000
  Hg3 Hg 0.12754 0.12754 0.12754 1.00000
  Hg4 Hg 0.37853 0.37853 0.37853 1.00000
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