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Nd4Al2Hg

Alexandria ALEX

Alex-ID: agm005993864 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Al2Hg
Alex-ID
agm005993864
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.57
ų
Cell a
5.3017
Å
Cell b
5.3017
Å
Cell c
9.0215
Å
α angle
72.91
°
β angle
72.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Al2Hg
Nd
4.00 · 57.1%
Al
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.2366
eV/atom
Corrected total energy
-28.5980
eV
Raw total energy
-28.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
8.1561
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Nd2Hg NdAl

Computed at

2023-08-28 16:42:07

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: agm005993864).

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 agm005993864
data_agm005993864
_cell_length_a     5.30165
_cell_length_b     5.30165
_cell_length_c     9.02155
_cell_angle_alpha  72.91243
_cell_angle_beta   72.91243
_cell_angle_gamma  59.99999
_cell_volume       206.57484
_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 0.87036 0.87036 0.38892 1.00000
  Nd2 Nd 0.12964 0.12964 0.61108 1.00000
  Nd3 Nd 0.61796 0.61796 0.14613 1.00000
  Nd4 Nd 0.38204 0.38204 0.85387 1.00000
  Al1 Al 0.74741 0.74741 0.75777 1.00000
  Al2 Al 0.25259 0.25259 0.24223 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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