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Pr2In3Hg

Alexandria ALEX

Alex-ID: agm014744940 · Space group: Cm (#8)

Basic Information

Formula
Pr2In3Hg
Alex-ID
agm014744940
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.36
ų
Cell a
6.2919
Å
Cell b
6.2919
Å
Cell c
7.6669
Å
α angle
52.43
°
β angle
127.57
°
γ angle
133.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2In3Hg
Pr
2.00 · 33.3%
In
3.00 · 50.0%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-20.9401
eV
Raw total energy
-20.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

Pr3In5 PrInHg PrIn3

Computed at

2025-04-13 16:18:08

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: agm014744940).

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 agm014744940
data_agm014744940
_cell_length_a     6.29191
_cell_length_b     6.29191
_cell_length_c     7.66687
_cell_angle_alpha  52.42739
_cell_angle_beta   127.57261
_cell_angle_gamma  133.64520
_cell_volume       164.36309
_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 0.47642 0.52358 0.72939 1.00000
  Pr2 Pr 0.52508 0.47492 0.28007 1.00000
  In1 In 0.16057 0.83943 0.69743 1.00000
  In2 In 0.16764 0.83236 0.14971 1.00000
  In3 In 0.83568 0.16432 0.86075 1.00000
  Hg1 Hg 0.83382 0.16618 0.28264 1.00000
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