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NdDy3Hg2

Alexandria ALEX

Alex-ID: agm003423964 · Space group: C2/m (#12)

Basic Information

Formula
NdDy3Hg2
Alex-ID
agm003423964
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.95
ų
Cell a
5.3617
Å
Cell b
9.5022
Å
Cell c
8.9076
Å
α angle
125.22
°
β angle
90.00
°
γ angle
106.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Hg2
Nd
2.00 · 16.7%
Dy
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-41.4132
eV
Raw total energy
-41.4132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
10.6558
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

Nd2Hg Dy2Hg

Computed at

2022-02-13 16:23:55.776112

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: agm003423964).

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 agm003423964
data_agm003423964
_cell_length_a     5.36166
_cell_length_b     9.50218
_cell_length_c     8.90763
_cell_angle_alpha  125.21669
_cell_angle_beta   90.00000
_cell_angle_gamma  106.38727
_cell_volume       347.95243
_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 0.86726 0.73453 0.92308 1.00000
  Nd2 Nd 0.13274 0.26547 0.07692 1.00000
  Dy1 Dy 0.30659 0.61317 0.61367 1.00000
  Dy2 Dy 0.93640 0.87279 0.59665 1.00000
  Dy3 Dy 0.61859 0.23718 0.70874 1.00000
  Dy4 Dy 0.38141 0.76282 0.29126 1.00000
  Dy5 Dy 0.06360 0.12721 0.40335 1.00000
  Dy6 Dy 0.69341 0.38683 0.38633 1.00000
  Hg1 Hg 0.51082 0.02164 0.85247 1.00000
  Hg2 Hg 0.48918 0.97836 0.14753 1.00000
  Hg3 Hg 0.77488 0.54977 0.15703 1.00000
  Hg4 Hg 0.22512 0.45023 0.84297 1.00000
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