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Pr4YHg

Alexandria ALEX

Alex-ID: agm003751123 · Space group: C2/c (#15)

Basic Information

Formula
Pr4YHg
Alex-ID
agm003751123
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
402.86
ų
Cell a
6.5583
Å
Cell b
9.3116
Å
Cell c
8.4702
Å
α angle
113.65
°
β angle
100.15
°
γ angle
112.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4YHg
Pr
8.00 · 66.7%
Y
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-52.4303
eV
Raw total energy
-52.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
16.4077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Y2Hg Pr2Hg Pr

Computed at

2022-04-19 10:29:06.613886

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: agm003751123).

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 agm003751123
data_agm003751123
_cell_length_a     6.55828
_cell_length_b     9.31155
_cell_length_c     8.47024
_cell_angle_alpha  113.65061
_cell_angle_beta   100.15360
_cell_angle_gamma  112.55666
_cell_volume       402.86210
_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 0.04366 0.16687 0.76742 1.00000
  Pr2 Pr 0.75968 0.71150 0.62235 1.00000
  Pr3 Pr 0.22376 0.60055 0.76742 1.00000
  Pr4 Pr 0.36267 0.91085 0.62235 1.00000
  Pr5 Pr 0.63733 0.08915 0.37765 1.00000
  Pr6 Pr 0.77624 0.39945 0.23258 1.00000
  Pr7 Pr 0.24032 0.28850 0.37765 1.00000
  Pr8 Pr 0.95634 0.83313 0.23258 1.00000
  Y1 Y 0.33959 0.58959 0.17919 1.00000
  Y2 Y 0.66041 0.41041 0.82081 1.00000
  Hg1 Hg 0.25175 0.00175 0.00350 1.00000
  Hg2 Hg 0.74825 0.99825 0.99650 1.00000
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