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DyIn2Hg9

Alexandria ALEX

Alex-ID: agm101281153 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
DyIn2Hg9
Alex-ID
agm101281153
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
311.71
ų
Cell a
10.3394
Å
Cell b
10.3394
Å
Cell c
3.3667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn2Hg9
Dy
1.00 · 8.3%
In
2.00 · 16.7%
Hg
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-13.3490
eV
Raw total energy
-13.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

DyHg3 DyIn3 Hg

Computed at

2025-05-19 18:52:46

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: agm101281153).

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 agm101281153
data_agm101281153
_cell_length_a     10.33939
_cell_length_b     10.33939
_cell_length_c     3.36672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99615
_cell_volume       311.70530
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.83330 0.16670 0.00000 1.00000
  In2 In 0.16670 0.83330 0.00000 1.00000
  Hg1 Hg 0.66844 0.33156 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.66862 0.83717 0.50000 1.00000
  Hg5 Hg 0.33156 0.66844 0.50000 1.00000
  Hg6 Hg 0.83717 0.66862 0.50000 1.00000
  Hg7 Hg 0.33138 0.16283 0.50000 1.00000
  Hg8 Hg 0.00000 0.50000 0.00000 1.00000
  Hg9 Hg 0.16283 0.33138 0.50000 1.00000
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