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PmNdHg6

Alexandria ALEX

Alex-ID: agm003772621 · Space group: Amm2 (#38)

Basic Information

Formula
PmNdHg6
Alex-ID
agm003772621
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
202.13
ų
Cell a
5.0610
Å
Cell b
6.7783
Å
Cell c
6.7783
Å
α angle
119.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdHg6
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-14.4490
eV
Raw total energy
-14.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PmHg3 NdHg3

Computed at

2022-04-20 04:44:10.765424

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: agm003772621).

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 agm003772621
data_agm003772621
_cell_length_a     5.06102
_cell_length_b     6.77834
_cell_length_c     6.77834
_cell_angle_alpha  119.62976
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.12655
_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
  Pm1 Pm 0.00000 0.08667 0.91333 1.00000
  Nd1 Nd 0.50000 0.41328 0.58672 1.00000
  Hg1 Hg 0.00000 0.07381 0.40868 1.00000
  Hg2 Hg 0.00000 0.59132 0.92619 1.00000
  Hg3 Hg 0.00000 0.58457 0.41543 1.00000
  Hg4 Hg 0.50000 0.42383 0.09030 1.00000
  Hg5 Hg 0.50000 0.90970 0.57617 1.00000
  Hg6 Hg 0.50000 0.91651 0.08349 1.00000
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