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Pr5ErHg5

Alexandria ALEX

Alex-ID: agm003674471 · Space group: C2/m (#12)

Basic Information

Formula
Pr5ErHg5
Alex-ID
agm003674471
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.68
ų
Cell a
5.8143
Å
Cell b
8.9825
Å
Cell c
7.3015
Å
α angle
109.47
°
β angle
90.00
°
γ angle
108.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ErHg5
Pr
5.00 · 45.5%
Er
1.00 · 9.1%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.2302
eV/atom
Corrected total energy
-32.8196
eV
Raw total energy
-32.8196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
13.1093
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pr2Hg Er2Hg PrHg

Computed at

2022-04-09 16:44:55.191184

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: agm003674471).

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 agm003674471
data_agm003674471
_cell_length_a     5.81428
_cell_length_b     8.98249
_cell_length_c     7.30153
_cell_angle_alpha  109.47226
_cell_angle_beta   90.00000
_cell_angle_gamma  108.88351
_cell_volume       337.67608
_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 0.69374 0.38747 0.24231 1.00000
  Pr2 Pr 0.62595 0.25191 0.69595 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.37405 0.74809 0.30405 1.00000
  Pr5 Pr 0.30626 0.61253 0.75769 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82877 0.65753 0.04440 1.00000
  Hg2 Hg 0.84383 0.68766 0.62440 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.15617 0.31234 0.37560 1.00000
  Hg5 Hg 0.17123 0.34247 0.95560 1.00000
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