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Nd3DyHg4

Alexandria ALEX

Alex-ID: agm020086994 · Space group: R-3m (#166)

Basic Information

Formula
Nd3DyHg4
Alex-ID
agm020086994
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.12
ų
Cell a
9.3450
Å
Cell b
9.3450
Å
Cell c
9.3450
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DyHg4
Nd
3.00 · 37.5%
Dy
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.4316
eV/atom
Corrected total energy
-23.8174
eV
Raw total energy
-23.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.4001
Total magnetisation
1.8038
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

DyHg NdHg

Computed at

2024-11-10 11:03:59.764453

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: agm020086994).

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 agm020086994
data_agm020086994
_cell_length_a     9.34503
_cell_length_b     9.34503
_cell_length_c     9.34503
_cell_angle_alpha  33.47494
_cell_angle_beta   33.47494
_cell_angle_gamma  33.47494
_cell_volume       221.12138
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75013 0.75013 0.75013 1.00000
  Nd3 Nd 0.24987 0.24987 0.24987 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.12688 0.12688 0.12688 1.00000
  Hg2 Hg 0.37724 0.37724 0.37724 1.00000
  Hg3 Hg 0.87312 0.87312 0.87312 1.00000
  Hg4 Hg 0.62276 0.62276 0.62276 1.00000
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