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Nd4ZnHg3

Alexandria ALEX

Alex-ID: agm014366239 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4ZnHg3
Alex-ID
agm014366239
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.48
ų
Cell a
8.5267
Å
Cell b
8.5267
Å
Cell c
8.5267
Å
α angle
143.26
°
β angle
143.26
°
γ angle
52.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ZnHg3
Nd
4.00 · 50.0%
Zn
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.3985
eV/atom
Corrected total energy
-24.6384
eV
Raw total energy
-24.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.2072
Total magnetisation
1.5356
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd2ZnHg NdHg

Computed at

2025-03-09 10:05:09

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: agm014366239).

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 agm014366239
data_agm014366239
_cell_length_a     8.52670
_cell_length_b     8.52670
_cell_length_c     8.52670
_cell_angle_alpha  143.25959
_cell_angle_beta   143.25959
_cell_angle_gamma  52.93591
_cell_volume       220.47812
_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 0.37816 0.87816 0.50000 1.00000
  Nd2 Nd 0.62184 0.12184 0.50000 1.00000
  Nd3 Nd 0.12184 0.62184 0.50000 1.00000
  Nd4 Nd 0.87816 0.37816 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.24894 0.24894 0.00000 1.00000
  Hg3 Hg 0.75106 0.75106 0.00000 1.00000
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