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PrNd(InHg)2

Alexandria ALEX

Alex-ID: agm061663751 · Space group: Pmma (#51)

Basic Information

Formula
PrNd(InHg)2
Alex-ID
agm061663751
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
326.25
ų
Cell a
4.7323
Å
Cell b
6.4466
Å
Cell c
10.6941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(InHg)2
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
In
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.4385
eV/atom
Corrected total energy
-36.8967
eV
Raw total energy
-36.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
8.3476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

NdInHg PrInHg

Computed at

2025-02-07 06:36:45

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: agm061663751).

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 agm061663751
data_agm061663751
_cell_length_a     4.73225
_cell_length_b     6.44662
_cell_length_c     10.69410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.24515
_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 0.25000 0.81272 1.00000
  Pr2 Pr 0.50000 0.75000 0.18728 1.00000
  Nd1 Nd 0.00000 0.25000 0.31275 1.00000
  Nd2 Nd 0.00000 0.75000 0.68725 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.25000 0.62150 1.00000
  Hg2 Hg 0.50000 0.75000 0.87671 1.00000
  Hg3 Hg 0.00000 0.75000 0.37850 1.00000
  Hg4 Hg 0.50000 0.25000 0.12329 1.00000
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