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Pm3(NdHg)4

Alexandria ALEX

Alex-ID: agm003379964 · Space group: Immm (#71)

Basic Information

Formula
Pm3(NdHg)4
Alex-ID
agm003379964
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.33
ų
Cell a
3.7617
Å
Cell b
9.4022
Å
Cell c
10.8485
Å
α angle
115.68
°
β angle
99.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdHg)4
Pm
3.00 · 27.3%
Nd
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-37.6395
eV
Raw total energy
-37.6395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1536
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Nd2Hg PmNd3Hg4 Pm2Hg

Computed at

2022-02-09 05:21:16.353090

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: agm003379964).

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 agm003379964
data_agm003379964
_cell_length_a     3.76166
_cell_length_b     9.40217
_cell_length_c     10.84851
_cell_angle_alpha  115.67966
_cell_angle_beta   99.98396
_cell_angle_gamma  90.00000
_cell_volume       339.33272
_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 0.09981 0.09981 0.19962 1.00000
  Pm2 Pm 0.90019 0.90019 0.80038 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.33866 0.15316 0.67732 1.00000
  Nd2 Nd 0.66134 0.47584 0.32268 1.00000
  Nd3 Nd 0.66134 0.84684 0.32268 1.00000
  Nd4 Nd 0.33866 0.52416 0.67732 1.00000
  Hg1 Hg 0.26604 0.76604 0.53207 1.00000
  Hg2 Hg 0.73396 0.23396 0.46793 1.00000
  Hg3 Hg 0.50000 0.78959 1.00000 1.00000
  Hg4 Hg 0.50000 0.21041 0.00000 1.00000
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