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NdEr5Hg6

Alexandria ALEX

Alex-ID: agm063488198 · Space group: Immm (#71)

Basic Information

Formula
NdEr5Hg6
Alex-ID
agm063488198
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.91
ų
Cell a
9.0828
Å
Cell b
9.0828
Å
Cell c
9.0828
Å
α angle
146.59
°
β angle
131.12
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr5Hg6
Nd
1.00 · 8.3%
Er
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.4422
eV/atom
Corrected total energy
-35.0582
eV
Raw total energy
-35.0582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.5395
Total magnetisation
0.5980
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

NdEr3Hg4 ErHg

Computed at

2025-01-02 18:02:22

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: agm063488198).

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 agm063488198
data_agm063488198
_cell_length_a     9.08278
_cell_length_b     9.08278
_cell_length_c     9.08278
_cell_angle_alpha  146.58778
_cell_angle_beta   131.12313
_cell_angle_gamma  60.50091
_cell_volume       307.91315
_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 0.50000 0.50000 1.00000
  Er1 Er 0.16334 0.16334 0.00000 1.00000
  Er2 Er 0.33100 0.83100 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.66900 0.16900 0.50000 1.00000
  Er5 Er 0.83666 0.83666 0.00000 1.00000
  Hg1 Hg 0.57015 0.32954 0.24061 1.00000
  Hg2 Hg 0.08893 0.32954 0.75939 1.00000
  Hg3 Hg 0.73338 0.00000 0.73338 1.00000
  Hg4 Hg 0.26662 0.00000 0.26662 1.00000
  Hg5 Hg 0.91107 0.67046 0.24061 1.00000
  Hg6 Hg 0.42985 0.67046 0.75939 1.00000
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