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Dy3TcHg

Alexandria ALEX

Alex-ID: agm005803227 · Space group: Fmmm (#69)

Basic Information

Formula
Dy3TcHg
Alex-ID
agm005803227
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
254.86
ų
Cell a
5.8815
Å
Cell b
5.8815
Å
Cell c
8.6252
Å
α angle
102.09
°
β angle
102.08
°
γ angle
112.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TcHg
Dy
6.00 · 60.0%
Tc
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-51.3038
eV
Raw total energy
-51.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
9.1124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Dy4TcHg DyTc2 DyHg

Computed at

2023-07-06 00:54:11.147646

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: agm005803227).

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 agm005803227
data_agm005803227
_cell_length_a     5.88153
_cell_length_b     5.88152
_cell_length_c     8.62524
_cell_angle_alpha  102.09021
_cell_angle_beta   102.08433
_cell_angle_gamma  112.69510
_cell_volume       254.85571
_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 0.30292 0.80292 0.10585 1.00000
  Dy2 Dy 0.69708 0.19708 0.89415 1.00000
  Dy3 Dy 0.07531 0.20302 0.27833 1.00000
  Dy4 Dy 0.92469 0.79698 0.72167 1.00000
  Dy5 Dy 0.70300 0.57539 0.27840 1.00000
  Dy6 Dy 0.29700 0.42461 0.72160 1.00000
  Tc1 Tc 0.25002 0.25002 0.00000 1.00000
  Tc2 Tc 0.74998 0.74998 1.00000 1.00000
  Hg1 Hg 0.71381 0.21381 0.50000 1.00000
  Hg2 Hg 0.28619 0.78619 0.50000 1.00000
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