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Tb5(Dy6Hg)2

Alexandria ALEX

Alex-ID: agm003372267 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(Dy6Hg)2
Alex-ID
agm003372267
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
599.13
ų
Cell a
8.7471
Å
Cell b
11.0430
Å
Cell c
8.9871
Å
α angle
127.28
°
β angle
90.00
°
γ angle
113.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Dy6Hg)2
Tb
5.00 · 26.3%
Dy
12.00 · 63.2%
Hg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
0.0726
eV/atom
Corrected total energy
-77.7484
eV
Raw total energy
-77.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8957
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_91_spg12

Decomposition

TbDy5 Tb5Dy Dy2Hg

Computed at

2022-02-08 11:58:01.774916

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: agm003372267).

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 agm003372267
data_agm003372267
_cell_length_a     8.74705
_cell_length_b     11.04304
_cell_length_c     8.98715
_cell_angle_alpha  127.27709
_cell_angle_beta   90.00000
_cell_angle_gamma  113.33108
_cell_volume       599.12611
_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 0.31984 0.63968 0.68481 1.00000
  Tb2 Tb 0.26952 0.53903 0.96794 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.73048 0.46097 0.03206 1.00000
  Tb5 Tb 0.68016 0.36032 0.31519 1.00000
  Dy1 Dy 0.08286 0.16571 0.24832 1.00000
  Dy2 Dy 0.06590 0.76274 0.04987 1.00000
  Dy3 Dy 0.69684 0.76274 0.04987 1.00000
  Dy4 Dy 0.11424 0.66255 0.37365 1.00000
  Dy5 Dy 0.54831 0.66255 0.37365 1.00000
  Dy6 Dy 0.50589 0.01178 0.69815 1.00000
  Dy7 Dy 0.49411 0.98822 0.30185 1.00000
  Dy8 Dy 0.88576 0.33745 0.62635 1.00000
  Dy9 Dy 0.45169 0.33745 0.62635 1.00000
  Dy10 Dy 0.93410 0.23726 0.95013 1.00000
  Dy11 Dy 0.30316 0.23726 0.95013 1.00000
  Dy12 Dy 0.91714 0.83429 0.75168 1.00000
  Hg1 Hg 0.67611 1.00000 1.00000 1.00000
  Hg2 Hg 0.32389 0.00000 0.00000 1.00000
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