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NdHo5Hg6

Alexandria ALEX

Alex-ID: agm006118224 · Space group: Cmmm (#65)

Basic Information

Formula
NdHo5Hg6
Alex-ID
agm006118224
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
311.42
ų
Cell a
5.2437
Å
Cell b
7.4972
Å
Cell c
8.3441
Å
α angle
90.00
°
β angle
71.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo5Hg6
Nd
1.00 · 8.3%
Ho
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.4442
eV/atom
Corrected total energy
-35.1609
eV
Raw total energy
-35.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.9914
Total magnetisation
0.6468
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NdHo3Hg4 HoHg

Computed at

2023-09-02 08:59:45.564298

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: agm006118224).

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 agm006118224
data_agm006118224
_cell_length_a     5.24375
_cell_length_b     7.49722
_cell_length_c     8.34412
_cell_angle_alpha  90.00004
_cell_angle_beta   71.68639
_cell_angle_gamma  90.00015
_cell_volume       311.42216
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.66437 0.50000 0.67126 1.00000
  Ho2 Ho 0.33176 0.00000 0.33648 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66824 1.00000 0.66352 1.00000
  Ho5 Ho 0.33563 0.50000 0.32874 1.00000
  Hg1 Hg 0.82958 0.74323 0.34084 1.00000
  Hg2 Hg 0.82958 0.25677 0.34084 1.00000
  Hg3 Hg 0.50000 0.25782 1.00000 1.00000
  Hg4 Hg 0.50000 0.74218 0.00000 1.00000
  Hg5 Hg 0.17042 0.74323 0.65916 1.00000
  Hg6 Hg 0.17042 0.25677 0.65916 1.00000
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