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Pm2Nd3Hg4

Alexandria ALEX

Alex-ID: agm003336601 · Space group: Cmce (#64)

Basic Information

Formula
Pm2Nd3Hg4
Alex-ID
agm003336601
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
547.27
ų
Cell a
7.0417
Å
Cell b
8.3018
Å
Cell c
10.0018
Å
α angle
90.00
°
β angle
110.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Hg4
Pm
4.00 · 22.2%
Nd
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-55.5349
eV
Raw total energy
-55.5349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0439
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

Nd2Hg PmNd3Hg4 Pm2Hg

Computed at

2022-01-29 22:37:43.041646

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: agm003336601).

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 agm003336601
data_agm003336601
_cell_length_a     7.04170
_cell_length_b     8.30185
_cell_length_c     10.00178
_cell_angle_alpha  90.00000
_cell_angle_beta   110.61106
_cell_angle_gamma  90.00000
_cell_volume       547.27033
_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 0.09426 0.58487 0.18853 1.00000
  Pm2 Pm 0.90574 0.41513 0.81147 1.00000
  Pm3 Pm 0.40574 0.08487 0.81147 1.00000
  Pm4 Pm 0.59426 0.91513 0.18853 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.51035 0.75000 0.52070 1.00000
  Nd4 Nd 0.98965 0.25000 0.47930 1.00000
  Nd5 Nd 0.48965 0.25000 0.47930 1.00000
  Nd6 Nd 0.01035 0.75000 0.52070 1.00000
  Hg1 Hg 0.68081 0.75000 0.86162 1.00000
  Hg2 Hg 0.81919 0.25000 0.13838 1.00000
  Hg3 Hg 0.31919 0.25000 0.13838 1.00000
  Hg4 Hg 0.18081 0.75000 0.86162 1.00000
  Hg5 Hg 0.16318 0.96734 0.32637 1.00000
  Hg6 Hg 0.83682 0.03266 0.67363 1.00000
  Hg7 Hg 0.33682 0.46734 0.67363 1.00000
  Hg8 Hg 0.66318 0.53266 0.32637 1.00000
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