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NdNp(CdHg)2

Alexandria ALEX

Alex-ID: agm065035368 · Space group: P-3m1 (#164)

Basic Information

Formula
NdNp(CdHg)2
Alex-ID
agm065035368
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
149.11
ų
Cell a
5.0867
Å
Cell b
5.0867
Å
Cell c
6.6545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNp(CdHg)2
Nd
1.00 · 16.7%
Np
1.00 · 16.7%
Cd
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-0.0642
eV/atom
Corrected total energy
-20.6674
eV
Raw total energy
-20.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8811
Total magnetisation
4.6135
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

NdCd11 NdCdHg2 Hg Np

Computed at

2025-04-15 23:52:26

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: agm065035368).

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 agm065035368
data_agm065035368
_cell_length_a     5.08671
_cell_length_b     5.08671
_cell_length_c     6.65448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.11436
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.33333 0.66667 0.25474 1.00000
  Cd2 Cd 0.66667 0.33333 0.74526 1.00000
  Hg1 Hg 0.33333 0.66667 0.74246 1.00000
  Hg2 Hg 0.66667 0.33333 0.25754 1.00000
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