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HEAS Data Platform · Materials Science Database

Dy4NiHg

Alexandria ALEX

Alex-ID: agm005807209 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Dy4NiHg
Alex-ID
agm005807209
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
608.30
ų
Cell a
9.5107
Å
Cell b
9.5107
Å
Cell c
9.5107
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4NiHg
Dy
16.00 · 66.7%
Ni
4.00 · 16.7%
Hg
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3394
eV/atom
Corrected total energy
-106.3835
eV
Raw total energy
-106.3835
eV

Electronic Structure

Indirect band gap
0.0504
eV
Direct band gap
0.0811
eV
DOS at Fermi level
20.9896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Dy4NiHg

Computed at

2023-07-30 19:32:17.264021

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: agm005807209).

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 agm005807209
data_agm005807209
_cell_length_a     9.51065
_cell_length_b     9.51065
_cell_length_c     9.51065
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       608.29753
_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 0.39992 0.39992 0.39992 1.00000
  Dy2 Dy 0.80024 0.39992 0.39992 1.00000
  Dy3 Dy 0.39992 0.80024 0.39992 1.00000
  Dy4 Dy 0.39992 0.39992 0.80024 1.00000
  Dy5 Dy 0.56074 0.56074 0.93926 1.00000
  Dy6 Dy 0.93926 0.93926 0.56074 1.00000
  Dy7 Dy 0.56074 0.93926 0.56074 1.00000
  Dy8 Dy 0.93926 0.56074 0.93926 1.00000
  Dy9 Dy 0.93926 0.56074 0.56074 1.00000
  Dy10 Dy 0.56074 0.93926 0.93926 1.00000
  Dy11 Dy 0.18678 0.18678 0.81322 1.00000
  Dy12 Dy 0.81322 0.81322 0.18678 1.00000
  Dy13 Dy 0.18678 0.81322 0.18678 1.00000
  Dy14 Dy 0.81322 0.18678 0.81322 1.00000
  Dy15 Dy 0.81322 0.18678 0.18678 1.00000
  Dy16 Dy 0.18678 0.81322 0.81322 1.00000
  Ni1 Ni 0.60713 0.60713 0.60713 1.00000
  Ni2 Ni 0.17860 0.60713 0.60713 1.00000
  Ni3 Ni 0.60713 0.17860 0.60713 1.00000
  Ni4 Ni 0.60713 0.60713 0.17860 1.00000
  Hg1 Hg 0.16482 0.16481 0.16481 1.00000
  Hg2 Hg 0.50555 0.16482 0.16482 1.00000
  Hg3 Hg 0.16482 0.50555 0.16481 1.00000
  Hg4 Hg 0.16482 0.16481 0.50555 1.00000
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