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Nd3(HoHg)4

Alexandria ALEX

Alex-ID: agm003379969 · Space group: Immm (#71)

Basic Information

Formula
Nd3(HoHg)4
Alex-ID
agm003379969
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
323.54
ų
Cell a
4.9445
Å
Cell b
7.9218
Å
Cell c
9.4884
Å
α angle
114.67
°
β angle
105.10
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.2647
eV/atom
Corrected total energy
-36.9869
eV
Raw total energy
-36.9869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Nd2Hg Ho2Hg NdHg

Computed at

2022-02-09 04:49:06.173728

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: agm003379969).

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 agm003379969
data_agm003379969
_cell_length_a     4.94450
_cell_length_b     7.92179
_cell_length_c     9.48836
_cell_angle_alpha  114.67355
_cell_angle_beta   105.10305
_cell_angle_gamma  90.00000
_cell_volume       323.54007
_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 0.11044 0.11044 0.22089 1.00000
  Nd2 Nd 0.88956 0.88956 0.77911 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.32601 0.11347 0.65202 1.00000
  Ho2 Ho 0.67399 0.46145 0.34798 1.00000
  Ho3 Ho 0.67399 0.88653 0.34798 1.00000
  Ho4 Ho 0.32601 0.53855 0.65202 1.00000
  Hg1 Hg 0.21117 0.71117 0.42234 1.00000
  Hg2 Hg 0.78883 0.28883 0.57766 1.00000
  Hg3 Hg 0.50000 0.80474 1.00000 1.00000
  Hg4 Hg 0.50000 0.19526 0.00000 1.00000
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