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Pr2NdHg2

Alexandria ALEX

Alex-ID: agm039645477 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2NdHg2
Alex-ID
agm039645477
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.99
ų
Cell a
10.5070
Å
Cell b
10.5070
Å
Cell c
10.5070
Å
α angle
158.84
°
β angle
158.84
°
γ angle
30.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdHg2
Pr
2.00 · 40.0%
Nd
1.00 · 20.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3397
eV/atom
Corrected total energy
-16.7606
eV
Raw total energy
-16.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2674
Total magnetisation
0.8090
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Nd2Hg Pr3NdHg4 Pr2Hg

Computed at

2025-04-14 12:39:55

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: agm039645477).

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 agm039645477
data_agm039645477
_cell_length_a     10.50695
_cell_length_b     10.50695
_cell_length_c     10.50695
_cell_angle_alpha  158.84411
_cell_angle_beta   158.84411
_cell_angle_gamma  30.09401
_cell_volume       150.99264
_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 0.81300 0.81300 0.00000 1.00000
  Pr2 Pr 0.18700 0.18700 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.59521 0.59521 0.00000 1.00000
  Hg2 Hg 0.40479 0.40479 0.00000 1.00000
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