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Nd3Mg3AlHg2

Alexandria ALEX

Alex-ID: agm033787664 · Space group: P-62m (#189)

Basic Information

Formula
Nd3Mg3AlHg2
Alex-ID
agm033787664
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
234.34
ų
Cell a
7.5698
Å
Cell b
7.5698
Å
Cell c
4.7222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Mg3AlHg2
Nd
3.00 · 33.3%
Mg
3.00 · 33.3%
Al
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.3380
eV/atom
Corrected total energy
-26.6103
eV
Raw total energy
-26.6103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3112
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D3_63_spg8

Decomposition

Nd2MgAl NdMgHg NdAl2 NdMg3

Computed at

2024-11-10 08:58:40.545156

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: agm033787664).

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 agm033787664
data_agm033787664
_cell_length_a     7.56979
_cell_length_b     7.56979
_cell_length_c     4.72218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.33707
_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 0.41999 0.00000 0.50000 1.00000
  Nd2 Nd 0.58001 0.58001 0.50000 1.00000
  Nd3 Nd 0.00000 0.41999 0.50000 1.00000
  Mg1 Mg 0.00000 0.76155 0.00000 1.00000
  Mg2 Mg 0.23845 0.23845 0.00000 1.00000
  Mg3 Mg 0.76155 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.00000 1.00000
  Hg2 Hg 0.33333 0.66667 0.00000 1.00000
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