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DyY2TmHg4

Alexandria ALEX

Alex-ID: agm017164828 · Space group: R-3m (#166)

Basic Information

Formula
DyY2TmHg4
Alex-ID
agm017164828
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.81
ų
Cell a
9.0958
Å
Cell b
9.0958
Å
Cell c
9.0958
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2TmHg4
Dy
1.00 · 12.5%
Y
2.00 · 25.0%
Tm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.4608
eV/atom
Corrected total energy
-27.1316
eV
Raw total energy
-27.1316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Y2TmHg3 DyHg

Computed at

2024-08-05 04:55:37.986327

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: agm017164828).

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 agm017164828
data_agm017164828
_cell_length_a     9.09583
_cell_length_b     9.09583
_cell_length_c     9.09583
_cell_angle_alpha  33.55685
_cell_angle_beta   33.55685
_cell_angle_gamma  33.55685
_cell_volume       204.80919
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.75046 0.75046 0.75046 1.00000
  Y2 Y 0.24954 0.24954 0.24954 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.12553 0.12553 0.12553 1.00000
  Hg2 Hg 0.37550 0.37550 0.37550 1.00000
  Hg3 Hg 0.87447 0.87447 0.87447 1.00000
  Hg4 Hg 0.62450 0.62450 0.62450 1.00000
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