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NdDy2YHg4

Alexandria ALEX

Alex-ID: agm040044591 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdDy2YHg4
Alex-ID
agm040044591
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
423.35
ų
Cell a
7.4816
Å
Cell b
7.4816
Å
Cell c
7.5634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2YHg4
Nd
2.00 · 12.5%
Dy
4.00 · 25.0%
Y
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-50.9664
eV
Raw total energy
-50.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
17.4770
Total magnetisation
1.7438
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

DyY5Hg6 NdHg DyHg

Computed at

2024-12-20 18:28:00

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: agm040044591).

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 agm040044591
data_agm040044591
_cell_length_a     7.48158
_cell_length_b     7.48158
_cell_length_c     7.56337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.35254
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.24903 0.24903 0.76029 1.00000
  Hg2 Hg 0.24903 0.24903 0.23971 1.00000
  Hg3 Hg 0.75097 0.75097 0.76029 1.00000
  Hg4 Hg 0.75097 0.75097 0.23971 1.00000
  Hg5 Hg 0.75097 0.24903 0.76029 1.00000
  Hg6 Hg 0.24903 0.75097 0.76029 1.00000
  Hg7 Hg 0.75097 0.24903 0.23971 1.00000
  Hg8 Hg 0.24903 0.75097 0.23971 1.00000
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