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PrHo2ErHg4

Alexandria ALEX

Alex-ID: agm032208623 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrHo2ErHg4
Alex-ID
agm032208623
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
210.02
ų
Cell a
5.2546
Å
Cell b
5.2546
Å
Cell c
7.6064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2ErHg4
Pr
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4380
eV/atom
Corrected total energy
-23.4516
eV
Raw total energy
-23.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.4866
Total magnetisation
0.6635
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

Ho2ErHg3 Pr2HoErHg4 Ho4ErHg5

Computed at

2025-07-01 08:41:46

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: agm032208623).

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 agm032208623
data_agm032208623
_cell_length_a     5.25463
_cell_length_b     5.25463
_cell_length_c     7.60638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.02054
_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 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.76228 1.00000
  Hg2 Hg 0.00000 0.50000 0.23772 1.00000
  Hg3 Hg 0.50000 0.00000 0.76228 1.00000
  Hg4 Hg 0.50000 0.00000 0.23772 1.00000
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