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Pm2NdSmHg4

Alexandria ALEX

Alex-ID: agm034404914 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2NdSmHg4
Alex-ID
agm034404914
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.86
ų
Cell a
9.3366
Å
Cell b
9.3366
Å
Cell c
9.3366
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdSmHg4
Pm
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4375
eV/atom
Corrected total energy
-23.9408
eV
Raw total energy
-23.9408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5249
Total magnetisation
2.0055
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Pm3SmHg4 PmSm3Hg4 PmNd3Hg4

Computed at

2024-10-15 15:07:38.065817

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: agm034404914).

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 agm034404914
data_agm034404914
_cell_length_a     9.33661
_cell_length_b     9.33661
_cell_length_c     9.33661
_cell_angle_alpha  33.58629
_cell_angle_beta   33.58629
_cell_angle_gamma  33.58629
_cell_volume       221.86202
_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 0.75007 0.75007 0.75007 1.00000
  Pm2 Pm 0.24993 0.24993 0.24993 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.37586 0.37586 0.37586 1.00000
  Hg2 Hg 0.87422 0.87422 0.87422 1.00000
  Hg3 Hg 0.12578 0.12578 0.12578 1.00000
  Hg4 Hg 0.62414 0.62414 0.62414 1.00000
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