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Nd4Cd3Hg

Alexandria ALEX

Alex-ID: agm017715331 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Cd3Hg
Alex-ID
agm017715331
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.53
ų
Cell a
8.6174
Å
Cell b
8.6174
Å
Cell c
8.6174
Å
α angle
143.17
°
β angle
143.17
°
γ angle
53.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cd3Hg
Nd
4.00 · 50.0%
Cd
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-24.9542
eV
Raw total energy
-24.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.3187
Total magnetisation
1.7777
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd4CdHg3 NdCd

Computed at

2024-12-26 02:47:41

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: agm017715331).

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 agm017715331
data_agm017715331
_cell_length_a     8.61737
_cell_length_b     8.61737
_cell_length_c     8.61737
_cell_angle_alpha  143.16937
_cell_angle_beta   143.16937
_cell_angle_gamma  53.07121
_cell_volume       228.53209
_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 0.87549 0.37549 0.50000 1.00000
  Nd2 Nd 0.12451 0.62451 0.50000 1.00000
  Nd3 Nd 0.62451 0.12451 0.50000 1.00000
  Nd4 Nd 0.37549 0.87549 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75069 0.75069 0.00000 1.00000
  Cd3 Cd 0.24931 0.24931 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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