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PrMg11Hg

Alexandria ALEX

Alex-ID: agm005704626 · Space group: C2/m (#12)

Basic Information

Formula
PrMg11Hg
Alex-ID
agm005704626
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.83
ų
Cell a
5.9430
Å
Cell b
7.7399
Å
Cell c
7.7950
Å
α angle
81.87
°
β angle
67.59
°
γ angle
68.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg11Hg
Pr
1.00 · 7.7%
Mg
11.00 · 84.6%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-23.9687
eV
Raw total energy
-23.9687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

PrMg11Hg

Computed at

2023-06-29 15:02:27.856489

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: agm005704626).

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 agm005704626
data_agm005704626
_cell_length_a     5.94304
_cell_length_b     7.73991
_cell_length_c     7.79502
_cell_angle_alpha  81.86998
_cell_angle_beta   67.59147
_cell_angle_gamma  68.22402
_cell_volume       307.83047
_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 0.00000 1.00000
  Mg1 Mg 0.28906 0.21573 0.21106 1.00000
  Mg2 Mg 0.71094 0.78427 0.78894 1.00000
  Mg3 Mg 0.49989 0.78427 0.21106 1.00000
  Mg4 Mg 0.50011 0.21573 0.78894 1.00000
  Mg5 Mg 0.35127 0.64637 0.65175 1.00000
  Mg6 Mg 0.64873 0.35363 0.34825 1.00000
  Mg7 Mg 0.99699 0.35363 0.65175 1.00000
  Mg8 Mg 0.00301 0.64637 0.34825 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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