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NdMg5Hg6

Alexandria ALEX

Alex-ID: agm006114087 · Space group: Cmmm (#65)

Basic Information

Formula
NdMg5Hg6
Alex-ID
agm006114087
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
271.92
ų
Cell a
4.9313
Å
Cell b
7.8159
Å
Cell c
7.4347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg5Hg6
Mg
5.00 · 41.7%
Nd
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.2525
eV/atom
Corrected total energy
-17.9414
eV
Raw total energy
-17.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MgHg NdMgHg2

Computed at

2023-08-31 13:40:46.950006

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: agm006114087).

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 agm006114087
data_agm006114087
_cell_length_a     4.93130
_cell_length_b     7.81589
_cell_length_c     7.43467
_cell_angle_alpha  90.00017
_cell_angle_beta   90.00055
_cell_angle_gamma  71.61104
_cell_volume       271.91830
_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
  Mg1 Mg 0.66734 0.66532 0.50000 1.00000
  Mg2 Mg 0.33051 0.33899 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.66949 0.66101 0.00000 1.00000
  Mg5 Mg 0.33266 0.33468 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82776 0.34456 0.25497 1.00000
  Hg2 Hg 0.82768 0.34456 0.74503 1.00000
  Hg3 Hg 0.49999 0.00000 0.72935 1.00000
  Hg4 Hg 0.50001 0.00000 0.27065 1.00000
  Hg5 Hg 0.17232 0.65544 0.25497 1.00000
  Hg6 Hg 0.17224 0.65544 0.74503 1.00000
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