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Nd3AlHg4

Alexandria ALEX

Alex-ID: agm003562452 · Space group: Immm (#71)

Basic Information

Formula
Nd3AlHg4
Alex-ID
agm003562452
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.67
ų
Cell a
3.8602
Å
Cell b
9.2611
Å
Cell c
8.0852
Å
α angle
124.94
°
β angle
103.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AlHg4
Nd
3.00 · 37.5%
Al
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.2853
eV/atom
Corrected total energy
-21.7885
eV
Raw total energy
-21.7885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
5.1353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_352_spg71

Decomposition

Nd3Hg4 NdHg2 NdAl2

Computed at

2022-03-22 06:15:50.295199

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: agm003562452).

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 agm003562452
data_agm003562452
_cell_length_a     3.86017
_cell_length_b     9.26110
_cell_length_c     8.08523
_cell_angle_alpha  124.93994
_cell_angle_beta   103.81085
_cell_angle_gamma  90.00000
_cell_volume       226.67393
_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 0.19851 0.19851 0.39702 1.00000
  Nd2 Nd 0.80149 0.80149 0.60298 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37533 0.61096 0.75066 1.00000
  Hg2 Hg 0.62467 0.38904 0.24934 1.00000
  Hg3 Hg 0.62467 0.86030 0.24934 1.00000
  Hg4 Hg 0.37533 0.13970 0.75066 1.00000
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