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Tb3DyHg2

Alexandria ALEX

Alex-ID: agm054514799 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tb3DyHg2
Alex-ID
agm054514799
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
336.88
ų
Cell a
5.1241
Å
Cell b
7.0950
Å
Cell c
9.2660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyHg2
Tb
6.00 · 50.0%
Dy
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.3375
eV/atom
Corrected total energy
-42.4948
eV
Raw total energy
-42.4948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0840
eV
DOS at Fermi level
4.9528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_756_spg6

Decomposition

TbDyHg Tb2Hg

Computed at

2024-10-02 09:16:20.530079

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: agm054514799).

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 agm054514799
data_agm054514799
_cell_length_a     5.12414
_cell_length_b     7.09505
_cell_length_c     9.26601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.87505
_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 0.50000 0.02261 0.05596 1.00000
  Tb2 Tb 0.00000 0.33778 0.17444 1.00000
  Tb3 Tb 0.50000 0.52261 0.94404 1.00000
  Tb4 Tb 0.00000 0.83778 0.82556 1.00000
  Tb5 Tb 0.00000 0.99216 0.44437 1.00000
  Tb6 Tb 0.00000 0.49216 0.55563 1.00000
  Dy1 Dy 0.50000 0.17722 0.67468 1.00000
  Dy2 Dy 0.50000 0.67722 0.32532 1.00000
  Hg1 Hg 0.00000 0.26998 0.84998 1.00000
  Hg2 Hg 0.50000 0.24585 0.35159 1.00000
  Hg3 Hg 0.00000 0.76998 0.15002 1.00000
  Hg4 Hg 0.50000 0.74585 0.64841 1.00000
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