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Pr6NdHg

Alexandria ALEX

Alex-ID: agm005779140 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr6NdHg
Alex-ID
agm005779140
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
268.25
ų
Cell a
5.0495
Å
Cell b
5.0495
Å
Cell c
11.1102
Å
α angle
76.87
°
β angle
76.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdHg
Pr
6.00 · 75.0%
Nd
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-34.2346
eV
Raw total energy
-34.2346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Nd2Hg Pr2Hg Pr

Computed at

2023-07-25 01:38:31.654829

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: agm005779140).

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 agm005779140
data_agm005779140
_cell_length_a     5.04950
_cell_length_b     5.04950
_cell_length_c     11.11016
_cell_angle_alpha  76.86517
_cell_angle_beta   76.86485
_cell_angle_gamma  90.00013
_cell_volume       268.25310
_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 0.74837 0.74836 0.50328 1.00000
  Pr2 Pr 0.62058 0.12057 0.75884 1.00000
  Pr3 Pr 0.12059 0.62057 0.75884 1.00000
  Pr4 Pr 0.37942 0.87943 0.24116 1.00000
  Pr5 Pr 0.25163 0.25164 0.49672 1.00000
  Pr6 Pr 0.87941 0.37943 0.24116 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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