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Dy3Sc3TcHg2

Alexandria ALEX

Alex-ID: agm034271692 · Space group: P-62m (#189)

Basic Information

Formula
Dy3Sc3TcHg2
Alex-ID
agm034271692
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
221.61
ų
Cell a
7.9911
Å
Cell b
7.9911
Å
Cell c
4.0072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Sc3TcHg2
Dy
3.00 · 33.3%
Sc
3.00 · 33.3%
Tc
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.2937
eV/atom
Corrected total energy
-46.5371
eV
Raw total energy
-46.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3168
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sc3Tc Dy2Hg DyHg

Computed at

2024-12-23 12:58:16

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: agm034271692).

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 agm034271692
data_agm034271692
_cell_length_a     7.99110
_cell_length_b     7.99110
_cell_length_c     4.00720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.60784
_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
  Dy1 Dy 0.40336 0.00000 0.00000 1.00000
  Dy2 Dy 0.59664 0.59664 0.00000 1.00000
  Dy3 Dy 0.00000 0.40336 0.00000 1.00000
  Sc1 Sc 0.00000 0.76736 0.50000 1.00000
  Sc2 Sc 0.23264 0.23264 0.50000 1.00000
  Sc3 Sc 0.76736 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66667 0.33333 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.50000 1.00000
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