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Pr7NdHg4

Alexandria ALEX

Alex-ID: agm003669732 · Space group: C2/m (#12)

Basic Information

Formula
Pr7NdHg4
Alex-ID
agm003669732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.83
ų
Cell a
5.9410
Å
Cell b
9.2562
Å
Cell c
8.1185
Å
α angle
71.26
°
β angle
68.54
°
γ angle
71.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7NdHg4
Pr
7.00 · 58.3%
Nd
1.00 · 8.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-41.1267
eV
Raw total energy
-41.1267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
15.6492
Total magnetisation
0.0068
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Nd2Hg Pr2Hg

Computed at

2022-04-27 12:36:04.986612

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: agm003669732).

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 agm003669732
data_agm003669732
_cell_length_a     5.94099
_cell_length_b     9.25621
_cell_length_c     8.11846
_cell_angle_alpha  71.25674
_cell_angle_beta   68.53740
_cell_angle_gamma  71.28149
_cell_volume       382.83465
_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
  Pr1 Pr 0.79026 0.89119 0.52828 1.00000
  Pr2 Pr 0.20974 0.10881 0.47172 1.00000
  Pr3 Pr 0.06291 0.59871 0.27547 1.00000
  Pr4 Pr 0.93709 0.40129 0.72453 1.00000
  Pr5 Pr 0.27037 0.68155 0.77771 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.72963 0.31845 0.22229 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.54476 0.27284 0.63764 1.00000
  Hg2 Hg 0.45524 0.72716 0.36236 1.00000
  Hg3 Hg 0.68953 0.65684 0.96410 1.00000
  Hg4 Hg 0.31047 0.34316 0.03590 1.00000
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