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NdHg3

Alexandria ALEX

Alex-ID: agm010202048 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
NdHg3
Alex-ID
agm010202048
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
413.13
ų
Cell a
6.7189
Å
Cell b
6.7189
Å
Cell c
10.5672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHg3
Nd
4.00 · 25.0%
Hg
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-28.3950
eV
Raw total energy
-28.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_972_spg194

Decomposition

NdHg3

Computed at

2025-04-06 13:52:36

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: agm010202048).

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 agm010202048
data_agm010202048
_cell_length_a     6.71892
_cell_length_b     6.71892
_cell_length_c     10.56720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       413.13256
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33333 0.66667 0.25000 1.00000
  Nd4 Nd 0.66667 0.33333 0.75000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.16987 0.33973 0.75000 1.00000
  Hg4 Hg 0.16987 0.83013 0.75000 1.00000
  Hg5 Hg 0.33973 0.16987 0.25000 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.50000 0.00000 0.50000 1.00000
  Hg8 Hg 0.50000 0.50000 0.00000 1.00000
  Hg9 Hg 0.50000 0.50000 0.50000 1.00000
  Hg10 Hg 0.66027 0.83013 0.75000 1.00000
  Hg11 Hg 0.83013 0.16987 0.25000 1.00000
  Hg12 Hg 0.83013 0.66027 0.25000 1.00000
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