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Dy4InHg2

Alexandria ALEX

Alex-ID: agm005986019 · Space group: R-3m (#166)

Basic Information

Formula
Dy4InHg2
Alex-ID
agm005986019
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.81
ų
Cell a
5.2086
Å
Cell b
5.2086
Å
Cell c
8.9000
Å
α angle
72.99
°
β angle
72.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4InHg2
In
1.00 · 14.3%
Hg
2.00 · 28.6%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-23.8558
eV
Raw total energy
-23.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2803
Total magnetisation
0.1555
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Dy5In3 Dy2Hg DyHg

Computed at

2023-09-30 21:42:11

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: agm005986019).

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 agm005986019
data_agm005986019
_cell_length_a     5.20861
_cell_length_b     5.20861
_cell_length_c     8.90004
_cell_angle_alpha  72.98528
_cell_angle_beta   72.98527
_cell_angle_gamma  60.00000
_cell_volume       196.80800
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74747 0.74747 0.75759 1.00000
  Hg2 Hg 0.25253 0.25253 0.24241 1.00000
  Dy1 Dy 0.87009 0.87009 0.38972 1.00000
  Dy2 Dy 0.12991 0.12991 0.61028 1.00000
  Dy3 Dy 0.61665 0.61665 0.15006 1.00000
  Dy4 Dy 0.38335 0.38335 0.84994 1.00000
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