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Pr4Dy3Hg4

Alexandria ALEX

Alex-ID: agm003379990 · Space group: Immm (#71)

Basic Information

Formula
Pr4Dy3Hg4
Alex-ID
agm003379990
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.29
ų
Cell a
3.6403
Å
Cell b
9.3449
Å
Cell c
10.9016
Å
α angle
115.38
°
β angle
99.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3Hg4
Pr
4.00 · 36.4%
Dy
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.2550
eV/atom
Corrected total energy
-37.1958
eV
Raw total energy
-37.1958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Dy2Hg Pr2Hg PrHg

Computed at

2022-02-09 05:55:34.578801

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: agm003379990).

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 agm003379990
data_agm003379990
_cell_length_a     3.64031
_cell_length_b     9.34490
_cell_length_c     10.90158
_cell_angle_alpha  115.37894
_cell_angle_beta   99.61126
_cell_angle_gamma  90.00000
_cell_volume       329.29235
_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 0.34067 0.16562 0.68135 1.00000
  Pr2 Pr 0.65933 0.48427 0.31865 1.00000
  Pr3 Pr 0.65933 0.83438 0.31865 1.00000
  Pr4 Pr 0.34067 0.51573 0.68135 1.00000
  Dy1 Dy 0.09513 0.09513 0.19026 1.00000
  Dy2 Dy 0.90487 0.90487 0.80974 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.27521 0.77521 0.55043 1.00000
  Hg2 Hg 0.72479 0.22479 0.44957 1.00000
  Hg3 Hg 0.50000 0.78954 1.00000 1.00000
  Hg4 Hg 0.50000 0.21046 0.00000 1.00000
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