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Pr3MgHg4

Alexandria ALEX

Alex-ID: agm015462601 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr3MgHg4
Alex-ID
agm015462601
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.92
ų
Cell a
5.2914
Å
Cell b
5.2914
Å
Cell c
8.5720
Å
α angle
71.99
°
β angle
108.01
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3MgHg4
Pr
3.00 · 37.5%
Mg
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4423
eV/atom
Corrected total energy
-20.9287
eV
Raw total energy
-20.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
5.9599
Total magnetisation
0.2782
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pr3MgHg4

Computed at

2025-02-07 09:35:55

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: agm015462601).

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 agm015462601
data_agm015462601
_cell_length_a     5.29137
_cell_length_b     5.29137
_cell_length_c     8.57197
_cell_angle_alpha  71.98755
_cell_angle_beta   108.01245
_cell_angle_gamma  90.18538
_cell_volume       215.91867
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.73549 0.26451 0.97096 1.00000
  Pr3 Pr 0.26451 0.73549 0.02904 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.38246 0.11829 0.26445 1.00000
  Hg2 Hg 0.61754 0.88171 0.73555 1.00000
  Hg3 Hg 0.11829 0.38246 0.73555 1.00000
  Hg4 Hg 0.88171 0.61754 0.26445 1.00000
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