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Pr2HoMgHg4

Alexandria ALEX

Alex-ID: agm017182034 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2HoMgHg4
Alex-ID
agm017182034
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.48
ų
Cell a
9.2909
Å
Cell b
9.2909
Å
Cell c
9.2909
Å
α angle
32.90
°
β angle
32.90
°
γ angle
32.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HoMgHg4
Pr
2.00 · 25.0%
Ho
1.00 · 12.5%
Mg
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4334
eV/atom
Corrected total energy
-20.6516
eV
Raw total energy
-20.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0144
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PrMgHg2 Pr3MgHg4 HoHg

Computed at

2024-12-05 11:05:42

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: agm017182034).

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 agm017182034
data_agm017182034
_cell_length_a     9.29091
_cell_length_b     9.29091
_cell_length_c     9.29091
_cell_angle_alpha  32.89522
_cell_angle_beta   32.89522
_cell_angle_gamma  32.89522
_cell_volume       210.48252
_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 0.24413 0.24413 0.24413 1.00000
  Pr2 Pr 0.75587 0.75587 0.75587 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.62930 0.62930 0.62930 1.00000
  Hg2 Hg 0.12333 0.12333 0.12333 1.00000
  Hg3 Hg 0.87667 0.87667 0.87667 1.00000
  Hg4 Hg 0.37070 0.37070 0.37070 1.00000
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