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PmNd3Hg4

Alexandria ALEX

Alex-ID: agm061908381 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmNd3Hg4
Alex-ID
agm061908381
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.13
ų
Cell a
3.8317
Å
Cell b
3.8317
Å
Cell c
15.3342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Hg4
Pm
1.00 · 12.5%
Nd
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.4421
eV/atom
Corrected total energy
-24.0483
eV
Raw total energy
-24.0483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.9649
Total magnetisation
1.7657
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PmNd3Hg4

Computed at

2024-10-15 22:36:02.962595

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: agm061908381).

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 agm061908381
data_agm061908381
_cell_length_a     3.83166
_cell_length_b     3.83166
_cell_length_c     15.33424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.13201
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.24897 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.75103 1.00000
  Hg1 Hg 0.00000 0.00000 0.87730 1.00000
  Hg2 Hg 0.00000 0.00000 0.12270 1.00000
  Hg3 Hg 0.00000 0.00000 0.37473 1.00000
  Hg4 Hg 0.00000 0.00000 0.62527 1.00000
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