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Tb2Er3Hg2

Alexandria ALEX

Alex-ID: agm009043442 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Er3Hg2
Alex-ID
agm009043442
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.10
ų
Cell a
6.5916
Å
Cell b
6.5916
Å
Cell c
8.5031
Å
α angle
81.34
°
β angle
98.66
°
γ angle
147.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er3Hg2
Tb
2.00 · 28.6%
Er
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-25.4533
eV
Raw total energy
-25.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4322
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Tb5Er TbErHg Er2Hg

Computed at

2025-06-28 04:19:07

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: agm009043442).

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 agm009043442
data_agm009043442
_cell_length_a     6.59161
_cell_length_b     6.59161
_cell_length_c     8.50306
_cell_angle_alpha  81.33941
_cell_angle_beta   98.66059
_cell_angle_gamma  147.30467
_cell_volume       197.09525
_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 0.87003 0.12997 0.06166 1.00000
  Tb2 Tb 0.12997 0.87003 0.93834 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.74494 0.25506 0.66371 1.00000
  Er3 Er 0.25506 0.74494 0.33629 1.00000
  Hg1 Hg 0.55933 0.44067 0.23508 1.00000
  Hg2 Hg 0.44067 0.55933 0.76492 1.00000
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