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Nd2Dy2Hg5

Alexandria ALEX

Alex-ID: agm009309760 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2Dy2Hg5
Alex-ID
agm009309760
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.34
ų
Cell a
5.6577
Å
Cell b
5.6577
Å
Cell c
12.6704
Å
α angle
71.14
°
β angle
71.14
°
γ angle
39.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Hg5
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-23.2729
eV
Raw total energy
-23.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
7.2885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_442_spg12

Decomposition

Nd3Hg4 NdHg2 DyHg

Computed at

2024-06-24 11:41:01.729962

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: agm009309760).

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 agm009309760
data_agm009309760
_cell_length_a     5.65775
_cell_length_b     5.65775
_cell_length_c     12.67037
_cell_angle_alpha  71.14274
_cell_angle_beta   71.14274
_cell_angle_gamma  39.31098
_cell_volume       241.33953
_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 0.66702 0.66702 0.42451 1.00000
  Nd2 Nd 0.33298 0.33298 0.57549 1.00000
  Dy1 Dy 0.65668 0.65668 0.11909 1.00000
  Dy2 Dy 0.34332 0.34332 0.88091 1.00000
  Hg1 Hg 0.01902 0.01902 0.66488 1.00000
  Hg2 Hg 0.98098 0.98098 0.33512 1.00000
  Hg3 Hg 0.66810 0.66810 0.78976 1.00000
  Hg4 Hg 0.33190 0.33190 0.21024 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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