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NdEr4Hg

Alexandria ALEX

Alex-ID: agm003752255 · Space group: C2/c (#15)

Basic Information

Formula
NdEr4Hg
Alex-ID
agm003752255
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.45
ų
Cell a
6.3109
Å
Cell b
8.9190
Å
Cell c
8.2114
Å
α angle
113.27
°
β angle
100.08
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr4Hg
Nd
2.00 · 16.7%
Er
8.00 · 66.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-47.2074
eV
Raw total energy
-47.2074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
16.3680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

NdEr2 Er2Hg

Computed at

2022-04-18 18:13:19.229727

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: agm003752255).

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 agm003752255
data_agm003752255
_cell_length_a     6.31086
_cell_length_b     8.91895
_cell_length_c     8.21142
_cell_angle_alpha  113.26627
_cell_angle_beta   100.07866
_cell_angle_gamma  112.66511
_cell_volume       361.44961
_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 0.34708 0.59708 0.19417 1.00000
  Nd2 Nd 0.65292 0.40292 0.80583 1.00000
  Er1 Er 0.03444 0.16442 0.76679 1.00000
  Er2 Er 0.75973 0.71325 0.62517 1.00000
  Er3 Er 0.23235 0.60237 0.76679 1.00000
  Er4 Er 0.36544 0.91192 0.62517 1.00000
  Er5 Er 0.63456 0.08808 0.37483 1.00000
  Er6 Er 0.76765 0.39763 0.23321 1.00000
  Er7 Er 0.24027 0.28675 0.37483 1.00000
  Er8 Er 0.96556 0.83558 0.23321 1.00000
  Hg1 Hg 0.25046 0.00046 0.00092 1.00000
  Hg2 Hg 0.74954 0.99954 0.99908 1.00000
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