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PrNd(HoHg2)2

Alexandria ALEX

Alex-ID: agm045406423 · Space group: P4/mmm (#123)

Basic Information

Formula
PrNd(HoHg2)2
Alex-ID
agm045406423
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
432.04
ų
Cell a
7.5700
Å
Cell b
7.5700
Å
Cell c
7.5393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(HoHg2)2
Pr
2.00 · 12.5%
Nd
2.00 · 12.5%
Ho
4.00 · 25.0%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.4427
eV/atom
Corrected total energy
-47.3967
eV
Raw total energy
-47.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4238
Total magnetisation
2.1045
μB

Additional Information

Prototype ID

ABC2D4_888_spg123

Decomposition

PrNd(HoHg2)2

Computed at

2025-01-16 01:24:53

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: agm045406423).

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 agm045406423
data_agm045406423
_cell_length_a     7.57001
_cell_length_b     7.57001
_cell_length_c     7.53927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.03746
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.23826 0.23826 0.75989 1.00000
  Hg2 Hg 0.23826 0.23826 0.24011 1.00000
  Hg3 Hg 0.76174 0.76174 0.75989 1.00000
  Hg4 Hg 0.76174 0.76174 0.24011 1.00000
  Hg5 Hg 0.23826 0.76174 0.75989 1.00000
  Hg6 Hg 0.76174 0.23826 0.75989 1.00000
  Hg7 Hg 0.23826 0.76174 0.24011 1.00000
  Hg8 Hg 0.76174 0.23826 0.24011 1.00000
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