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Nd4Cd2Hg3

Alexandria ALEX

Alex-ID: agm005633367 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Cd2Hg3
Alex-ID
agm005633367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.72
ų
Cell a
5.0395
Å
Cell b
5.8665
Å
Cell c
9.7208
Å
α angle
73.74
°
β angle
90.01
°
γ angle
64.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cd2Hg3
Nd
4.00 · 44.4%
Cd
2.00 · 22.2%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-24.8782
eV
Raw total energy
-24.8782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
8.7511
Total magnetisation
0.4647
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

NdCd2 NdHg

Computed at

2023-06-30 20:05:03.375478

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: agm005633367).

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 agm005633367
data_agm005633367
_cell_length_a     5.03953
_cell_length_b     5.86648
_cell_length_c     9.72078
_cell_angle_alpha  73.73593
_cell_angle_beta   90.00540
_cell_angle_gamma  64.55832
_cell_volume       246.71723
_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 0.65248 0.69509 0.89862 1.00000
  Nd2 Nd 0.04542 0.90906 0.34163 1.00000
  Nd3 Nd 0.95458 0.09094 0.65837 1.00000
  Nd4 Nd 0.34752 0.30491 0.10138 1.00000
  Cd1 Cd 0.28904 0.42219 0.74189 1.00000
  Cd2 Cd 0.71096 0.57781 0.25811 1.00000
  Hg1 Hg 0.35527 0.28937 0.43560 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.64473 0.71063 0.56440 1.00000
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