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Nd2AgHg8

Alexandria ALEX

Alex-ID: agm003530307 · Space group: C2/m (#12)

Basic Information

Formula
Nd2AgHg8
Alex-ID
agm003530307
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.83
ų
Cell a
4.8954
Å
Cell b
6.9652
Å
Cell c
9.2793
Å
α angle
113.53
°
β angle
105.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AgHg8
Nd
2.00 · 18.2%
Ag
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-17.2834
eV
Raw total energy
-17.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

NdHg3 Hg Ag

Computed at

2022-03-13 15:14:29.276003

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: agm003530307).

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 agm003530307
data_agm003530307
_cell_length_a     4.89541
_cell_length_b     6.96520
_cell_length_c     9.27934
_cell_angle_alpha  113.53081
_cell_angle_beta   105.29448
_cell_angle_gamma  90.00000
_cell_volume       277.82688
_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 0.78982 0.28382 0.57965 1.00000
  Nd2 Nd 0.21018 0.71618 0.42035 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.36769 0.59334 0.73538 1.00000
  Hg2 Hg 0.62016 0.83105 0.24031 1.00000
  Hg3 Hg 0.83968 0.84794 0.67935 1.00000
  Hg4 Hg 0.00582 0.28857 0.01165 1.00000
  Hg5 Hg 0.16032 0.15206 0.32065 1.00000
  Hg6 Hg 0.37984 0.16895 0.75969 1.00000
  Hg7 Hg 0.63231 0.40666 0.26462 1.00000
  Hg8 Hg 0.99418 0.71143 0.98835 1.00000
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