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Pr3YHg

Alexandria ALEX

Alex-ID: agm005774959 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr3YHg
Alex-ID
agm005774959
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.38
ų
Cell a
3.7930
Å
Cell b
8.8364
Å
Cell c
10.1063
Å
α angle
76.65
°
β angle
100.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YHg
Pr
6.00 · 60.0%
Y
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-43.9882
eV
Raw total energy
-43.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
12.6215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8156_spg2

Decomposition

Y2Hg Pr2Hg Pr

Computed at

2023-07-06 05:44:43.870020

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: agm005774959).

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 agm005774959
data_agm005774959
_cell_length_a     3.79299
_cell_length_b     8.83636
_cell_length_c     10.10628
_cell_angle_alpha  76.65113
_cell_angle_beta   100.81597
_cell_angle_gamma  90.00000
_cell_volume       323.38495
_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 0.99596 0.29005 0.99192 1.00000
  Pr2 Pr 0.00404 0.70995 0.00808 1.00000
  Pr3 Pr 0.40371 0.03625 0.80742 1.00000
  Pr4 Pr 0.59629 0.96375 0.19258 1.00000
  Pr5 Pr 0.18614 0.62111 0.37228 1.00000
  Pr6 Pr 0.81386 0.37889 0.62772 1.00000
  Y1 Y 0.79584 0.82993 0.59167 1.00000
  Y2 Y 0.20416 0.17007 0.40833 1.00000
  Hg1 Hg 0.60741 0.41195 0.21481 1.00000
  Hg2 Hg 0.39259 0.58805 0.78519 1.00000
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