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Nd2Dy2HoHg2

Alexandria ALEX

Alex-ID: agm023210325 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy2HoHg2
Alex-ID
agm023210325
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.83
ų
Cell a
6.7272
Å
Cell b
6.7272
Å
Cell c
8.6803
Å
α angle
81.25
°
β angle
98.75
°
γ angle
147.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2HoHg2
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Ho
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.2549
eV/atom
Corrected total energy
-25.8371
eV
Raw total energy
-25.8371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

DyHoHg Nd2Hg Dy2Hg Nd

Computed at

2025-05-24 17:38:20

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: agm023210325).

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 agm023210325
data_agm023210325
_cell_length_a     6.72725
_cell_length_b     6.72725
_cell_length_c     8.68034
_cell_angle_alpha  81.24990
_cell_angle_beta   98.75010
_cell_angle_gamma  147.95082
_cell_volume       205.82999
_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 0.25654 0.74346 0.83023 1.00000
  Nd2 Nd 0.74346 0.25654 0.16977 1.00000
  Dy1 Dy 0.87259 0.12741 0.55148 1.00000
  Dy2 Dy 0.12741 0.87259 0.44852 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.45445 0.54555 0.26630 1.00000
  Hg2 Hg 0.54555 0.45445 0.73370 1.00000
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