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Nd2ErMgHg4

Alexandria ALEX

Alex-ID: agm021129653 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2ErMgHg4
Alex-ID
agm021129653
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.96
ų
Cell a
9.2318
Å
Cell b
9.2318
Å
Cell c
9.2318
Å
α angle
32.94
°
β angle
32.94
°
γ angle
32.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErMgHg4
Nd
2.00 · 25.0%
Er
1.00 · 12.5%
Mg
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.4368
eV/atom
Corrected total energy
-20.6405
eV
Raw total energy
-20.6405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NdMgHg2 Nd3MgHg4 ErHg

Computed at

2024-12-31 11:21:52

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: agm021129653).

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 agm021129653
data_agm021129653
_cell_length_a     9.23175
_cell_length_b     9.23175
_cell_length_c     9.23175
_cell_angle_alpha  32.93664
_cell_angle_beta   32.93664
_cell_angle_gamma  32.93664
_cell_volume       206.96296
_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 0.24440 0.24440 0.24440 1.00000
  Nd2 Nd 0.75560 0.75560 0.75560 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.87659 0.87659 0.87659 1.00000
  Hg2 Hg 0.62897 0.62897 0.62897 1.00000
  Hg3 Hg 0.12341 0.12341 0.12341 1.00000
  Hg4 Hg 0.37103 0.37103 0.37103 1.00000
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