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Pr6MgHg5

Alexandria ALEX

Alex-ID: agm006114119 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6MgHg5
Alex-ID
agm006114119
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.54
ų
Cell a
5.4519
Å
Cell b
7.7508
Å
Cell c
8.6684
Å
α angle
90.00
°
β angle
108.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6MgHg5
Pr
6.00 · 50.0%
Mg
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-36.6882
eV
Raw total energy
-36.6882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.8958
Total magnetisation
2.1540
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

PrMgHg Pr2Hg PrHg

Computed at

2023-09-01 02:45:50.432381

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: agm006114119).

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 agm006114119
data_agm006114119
_cell_length_a     5.45186
_cell_length_b     7.75082
_cell_length_c     8.66844
_cell_angle_alpha  89.99837
_cell_angle_beta   108.41425
_cell_angle_gamma  89.99870
_cell_volume       347.54163
_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 0.83162 0.75133 0.66086 1.00000
  Pr2 Pr 0.83162 0.24867 0.66086 1.00000
  Pr3 Pr 0.50000 0.25612 1.00000 1.00000
  Pr4 Pr 0.50000 0.74388 0.00000 1.00000
  Pr5 Pr 0.16838 0.75133 0.33914 1.00000
  Pr6 Pr 0.16838 0.24867 0.33914 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66326 0.50000 0.32997 1.00000
  Hg2 Hg 0.34455 1.00000 0.68598 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.65545 0.00000 0.31402 1.00000
  Hg5 Hg 0.33674 0.50000 0.67003 1.00000
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