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Nd4AgHg7

Alexandria ALEX

Alex-ID: agm003666865 · Space group: C2/m (#12)

Basic Information

Formula
Nd4AgHg7
Alex-ID
agm003666865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.46
ų
Cell a
5.3984
Å
Cell b
8.6736
Å
Cell c
8.2494
Å
α angle
67.49
°
β angle
70.90
°
γ angle
71.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4AgHg7
Nd
4.00 · 33.3%
Ag
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-27.5802
eV
Raw total energy
-27.5802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

NdHg2 NdAgHg

Computed at

2022-04-08 16:16:56.713441

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: agm003666865).

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 agm003666865
data_agm003666865
_cell_length_a     5.39840
_cell_length_b     8.67362
_cell_length_c     8.24944
_cell_angle_alpha  67.48929
_cell_angle_beta   70.90120
_cell_angle_gamma  71.86864
_cell_volume       329.45983
_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 0.56819 0.25305 0.61057 1.00000
  Nd2 Nd 0.43181 0.74695 0.38943 1.00000
  Nd3 Nd 0.73785 0.74176 0.78255 1.00000
  Nd4 Nd 0.26215 0.25824 0.21745 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.81281 0.00461 0.36976 1.00000
  Hg2 Hg 0.18719 0.99539 0.63024 1.00000
  Hg3 Hg 0.06231 0.63680 0.23858 1.00000
  Hg4 Hg 0.93769 0.36320 0.76142 1.00000
  Hg5 Hg 0.31755 0.54088 0.82403 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.68245 0.45912 0.17597 1.00000
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