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PrHoHg4

Alexandria ALEX

Alex-ID: agm005778387 · Space group: C2/m (#12)

Basic Information

Formula
PrHoHg4
Alex-ID
agm005778387
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.45
ų
Cell a
3.9064
Å
Cell b
5.6544
Å
Cell c
8.1498
Å
α angle
101.00
°
β angle
76.13
°
γ angle
69.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoHg4
Pr
1.00 · 16.7%
Ho
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-12.6674
eV
Raw total energy
-12.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
4.2145
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

PrHg2 Ho3Hg5 PrHg3

Computed at

2023-07-31 03:13:52.894025

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: agm005778387).

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 agm005778387
data_agm005778387
_cell_length_a     3.90644
_cell_length_b     5.65443
_cell_length_c     8.14980
_cell_angle_alpha  100.99668
_cell_angle_beta   76.13322
_cell_angle_gamma  69.79180
_cell_volume       156.44699
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82351 0.50822 0.84476 1.00000
  Hg2 Hg 0.34680 0.98647 0.31993 1.00000
  Hg3 Hg 0.17649 0.49178 0.15524 1.00000
  Hg4 Hg 0.65320 0.01353 0.68007 1.00000
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