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Nd2ScCdHg4

Alexandria ALEX

Alex-ID: agm017473017 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2ScCdHg4
Alex-ID
agm017473017
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.71
ų
Cell a
9.1424
Å
Cell b
9.1424
Å
Cell c
9.1424
Å
α angle
32.91
°
β angle
32.91
°
γ angle
32.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ScCdHg4
Nd
2.00 · 25.0%
Sc
1.00 · 12.5%
Cd
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-21.4920
eV
Raw total energy
-21.4920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Nd3CdHg4 NdCdHg2 ScHg

Computed at

2024-10-02 04:07:53.589373

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: agm017473017).

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 agm017473017
data_agm017473017
_cell_length_a     9.14236
_cell_length_b     9.14236
_cell_length_c     9.14236
_cell_angle_alpha  32.91011
_cell_angle_beta   32.91011
_cell_angle_gamma  32.91011
_cell_volume       200.71304
_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 0.75661 0.75661 0.75661 1.00000
  Nd2 Nd 0.24339 0.24339 0.24339 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.36718 0.36718 0.36718 1.00000
  Hg2 Hg 0.88031 0.88031 0.88031 1.00000
  Hg3 Hg 0.11969 0.11969 0.11969 1.00000
  Hg4 Hg 0.63282 0.63282 0.63282 1.00000
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