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Nd3(ErHg)4

Alexandria ALEX

Alex-ID: agm003379963 · Space group: Immm (#71)

Basic Information

Formula
Nd3(ErHg)4
Alex-ID
agm003379963
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.78
ų
Cell a
4.9397
Å
Cell b
7.8730
Å
Cell c
9.4674
Å
α angle
114.57
°
β angle
105.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(ErHg)4
Nd
3.00 · 27.3%
Er
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.2711
eV/atom
Corrected total energy
-36.9946
eV
Raw total energy
-36.9946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Nd2Hg Er2Hg NdHg

Computed at

2022-02-09 05:04:33.876736

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: agm003379963).

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 agm003379963
data_agm003379963
_cell_length_a     4.93965
_cell_length_b     7.87305
_cell_length_c     9.46738
_cell_angle_alpha  114.56961
_cell_angle_beta   105.12214
_cell_angle_gamma  90.00000
_cell_volume       320.77901
_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 0.11042 0.11042 0.22084 1.00000
  Nd2 Nd 0.88958 0.88958 0.77916 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.32561 0.11269 0.65122 1.00000
  Er2 Er 0.67439 0.46147 0.34878 1.00000
  Er3 Er 0.67439 0.88731 0.34878 1.00000
  Er4 Er 0.32561 0.53853 0.65122 1.00000
  Hg1 Hg 0.21052 0.71052 0.42105 1.00000
  Hg2 Hg 0.78948 0.28948 0.57895 1.00000
  Hg3 Hg 0.50000 0.80321 0.00000 1.00000
  Hg4 Hg 0.50000 0.19679 1.00000 1.00000
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