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Tb3Dy2Hg3

Alexandria ALEX

Alex-ID: agm003329331 · Space group: Immm (#71)

Basic Information

Formula
Tb3Dy2Hg3
Alex-ID
agm003329331
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.85
ų
Cell a
3.7322
Å
Cell b
5.3274
Å
Cell c
11.5258
Å
α angle
103.36
°
β angle
99.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Hg3
Tb
3.00 · 37.5%
Dy
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-26.8786
eV
Raw total energy
-26.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3688
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

TbDyHg TbHg

Computed at

2022-01-23 01:40:51.409480

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: agm003329331).

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 agm003329331
data_agm003329331
_cell_length_a     3.73222
_cell_length_b     5.32738
_cell_length_c     11.52575
_cell_angle_alpha  103.36229
_cell_angle_beta   99.31766
_cell_angle_gamma  90.00000
_cell_volume       219.85327
_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 0.62142 0.62142 0.24284 1.00000
  Tb2 Tb 0.37858 0.37858 0.75716 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.73227 0.23227 0.46454 1.00000
  Dy2 Dy 0.26773 0.76773 0.53546 1.00000
  Hg1 Hg 0.11875 0.11875 0.23749 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.88125 0.88125 0.76251 1.00000
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