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Nd5MgHg6

Alexandria ALEX

Alex-ID: agm006114091 · Space group: Immm (#71)

Basic Information

Formula
Nd5MgHg6
Alex-ID
agm006114091
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.01
ų
Cell a
5.2841
Å
Cell b
9.3228
Å
Cell c
9.3228
Å
α angle
120.29
°
β angle
106.47
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5MgHg6
Mg
1.00 · 8.3%
Nd
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-32.6577
eV
Raw total energy
-32.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.8076
Total magnetisation
-0.0045
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd3MgHg4 NdHg

Computed at

2023-09-01 01:52:24.653157

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: agm006114091).

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 agm006114091
data_agm006114091
_cell_length_a     5.28415
_cell_length_b     9.32284
_cell_length_c     9.32284
_cell_angle_alpha  120.28501
_cell_angle_beta   106.46936
_cell_angle_gamma  106.46936
_cell_volume       326.00886
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16208 0.83792 1.00000
  Nd2 Nd 0.00000 0.32917 0.67083 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 1.00000 0.67083 0.32917 1.00000
  Nd5 Nd 0.50000 0.83792 0.16208 1.00000
  Hg1 Hg 0.24275 0.08362 0.40218 1.00000
  Hg2 Hg 0.75725 0.59782 0.91639 1.00000
  Hg3 Hg 0.74121 0.24089 0.24089 1.00000
  Hg4 Hg 0.25879 0.75911 0.75911 1.00000
  Hg5 Hg 0.24275 0.40218 0.08361 1.00000
  Hg6 Hg 0.75725 0.91638 0.59782 1.00000
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