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Tb3(ZnHg)2

Alexandria ALEX

Alex-ID: agm005558684 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3(ZnHg)2
Alex-ID
agm005558684
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.01
ų
Cell a
4.2960
Å
Cell b
3.5789
Å
Cell c
11.0086
Å
α angle
90.00
°
β angle
78.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(ZnHg)2
Tb
3.00 · 42.9%
Zn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.3687
eV/atom
Corrected total energy
-19.7563
eV
Raw total energy
-19.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
6.8938
Total magnetisation
0.1528
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

TbZn2 TbHg

Computed at

2023-06-10 02:02:49.789346

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: agm005558684).

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 agm005558684
data_agm005558684
_cell_length_a     4.29604
_cell_length_b     3.57894
_cell_length_c     11.00856
_cell_angle_alpha  90.00000
_cell_angle_beta   78.74812
_cell_angle_gamma  90.00000
_cell_volume       166.00614
_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 0.83642 0.00000 0.32715 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.16358 0.00000 0.67285 1.00000
  Zn1 Zn 0.71989 0.50000 0.56023 1.00000
  Zn2 Zn 0.28011 0.50000 0.43977 1.00000
  Hg1 Hg 0.58243 0.50000 0.83513 1.00000
  Hg2 Hg 0.41757 0.50000 0.16487 1.00000
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