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PaInHg

Alexandria ALEX

Alex-ID: agm005693608 · Space group: C2/m (#12)

Basic Information

Formula
PaInHg
Alex-ID
agm005693608
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.56
ų
Cell a
5.4642
Å
Cell b
6.3085
Å
Cell c
11.3854
Å
α angle
48.48
°
β angle
58.35
°
γ angle
29.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaInHg
Pa
2.00 · 33.3%
In
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-24.8348
eV
Raw total energy
-24.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.9243
Total magnetisation
0.5992
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Pa7In PaIn3 Hg

Computed at

2023-06-17 18:59:27.707925

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: agm005693608).

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 agm005693608
data_agm005693608
_cell_length_a     5.46424
_cell_length_b     6.30847
_cell_length_c     11.38539
_cell_angle_alpha  48.48484
_cell_angle_beta   58.34876
_cell_angle_gamma  29.98063
_cell_volume       145.56467
_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
  Pa1 Pa 0.49687 0.78755 0.97038 1.00000
  Pa2 Pa 0.85553 0.03936 0.80333 1.00000
  In1 In 0.78284 0.78983 0.63677 1.00000
  In2 In 0.56948 0.03717 0.13689 1.00000
  Hg1 Hg 0.20707 0.05545 0.46117 1.00000
  Hg2 Hg 0.14549 0.77132 0.31255 1.00000
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