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Pr3(HoHg2)2

Alexandria ALEX

Alex-ID: agm003336632 · Space group: Cmce (#64)

Basic Information

Formula
Pr3(HoHg2)2
Alex-ID
agm003336632
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
540.10
ų
Cell a
6.9034
Å
Cell b
8.0024
Å
Cell c
10.3681
Å
α angle
90.00
°
β angle
109.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(HoHg2)2
Pr
6.00 · 33.3%
Ho
4.00 · 22.2%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-54.1118
eV
Raw total energy
-54.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8266
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ho2Hg PrHg

Computed at

2022-01-30 01:42:03.388984

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: agm003336632).

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 agm003336632
data_agm003336632
_cell_length_a     6.90337
_cell_length_b     8.00242
_cell_length_c     10.36806
_cell_angle_alpha  90.00000
_cell_angle_beta   109.44580
_cell_angle_gamma  90.00000
_cell_volume       540.09677
_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
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50994 0.75000 0.51989 1.00000
  Pr4 Pr 0.99006 0.25000 0.48011 1.00000
  Pr5 Pr 0.49006 0.25000 0.48011 1.00000
  Pr6 Pr 0.00994 0.75000 0.51989 1.00000
  Ho1 Ho 0.09254 0.58463 0.18507 1.00000
  Ho2 Ho 0.90746 0.41537 0.81493 1.00000
  Ho3 Ho 0.40746 0.08463 0.81493 1.00000
  Ho4 Ho 0.59254 0.91537 0.18507 1.00000
  Hg1 Hg 0.67440 0.75000 0.84880 1.00000
  Hg2 Hg 0.82560 0.25000 0.15120 1.00000
  Hg3 Hg 0.32560 0.25000 0.15120 1.00000
  Hg4 Hg 0.17440 0.75000 0.84880 1.00000
  Hg5 Hg 0.15691 0.95819 0.31382 1.00000
  Hg6 Hg 0.84309 0.04181 0.68618 1.00000
  Hg7 Hg 0.34309 0.45819 0.68618 1.00000
  Hg8 Hg 0.65691 0.54181 0.31382 1.00000
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