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PmNd(MgHg2)2

Alexandria ALEX

Alex-ID: agm045083756 · Space group: R-3m (#166)

Basic Information

Formula
PmNd(MgHg2)2
Alex-ID
agm045083756
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.29
ų
Cell a
8.9408
Å
Cell b
8.9408
Å
Cell c
8.9408
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd(MgHg2)2
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Mg
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-17.6762
eV
Raw total energy
-17.6762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
4.0100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

PmNd(MgHg2)2

Computed at

2024-09-04 20:15:04.071052

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: agm045083756).

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 agm045083756
data_agm045083756
_cell_length_a     8.94077
_cell_length_b     8.94077
_cell_length_c     8.94077
_cell_angle_alpha  33.63096
_cell_angle_beta   33.63096
_cell_angle_gamma  33.63096
_cell_volume       195.29489
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.74992 0.74992 0.74992 1.00000
  Mg2 Mg 0.25008 0.25008 0.25008 1.00000
  Hg1 Hg 0.37444 0.37444 0.37444 1.00000
  Hg2 Hg 0.87568 0.87568 0.87568 1.00000
  Hg3 Hg 0.12432 0.12432 0.12432 1.00000
  Hg4 Hg 0.62556 0.62556 0.62556 1.00000
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