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Pr2InHgN

Alexandria ALEX

Alex-ID: agm004992157 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Pr2InHgN
Alex-ID
agm004992157
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
242.62
ų
Cell a
4.2057
Å
Cell b
4.2057
Å
Cell c
13.7167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2InHgN
Pr
4.00 · 40.0%
In
2.00 · 20.0%
Hg
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
-0.6617
eV/atom
Corrected total energy
-47.9185
eV
Raw total energy
-47.9185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
7.1976
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD2_1540_spg129

Decomposition

PrInHg PrN

Computed at

2022-07-04 18:36:51.405197

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: agm004992157).

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 agm004992157
data_agm004992157
_cell_length_a     4.20567
_cell_length_b     4.20567
_cell_length_c     13.71667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.61577
_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 0.00000 0.50000 0.74124 1.00000
  Pr2 Pr 0.00000 0.50000 0.08337 1.00000
  Pr3 Pr 0.50000 0.00000 0.91663 1.00000
  Pr4 Pr 0.50000 0.00000 0.25876 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.66240 1.00000
  Hg2 Hg 0.00000 0.50000 0.33760 1.00000
  N1 N 0.50000 0.00000 0.08754 1.00000
  N2 N 0.00000 0.50000 0.91246 1.00000
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