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Pr(ErHg4)2

Alexandria ALEX

Alex-ID: agm005993115 · Space group: Immm (#71)

Basic Information

Formula
Pr(ErHg4)2
Alex-ID
agm005993115
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.50
ų
Cell a
5.0939
Å
Cell b
7.5773
Å
Cell c
8.5660
Å
α angle
116.35
°
β angle
107.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ErHg4)2
Pr
1.00 · 9.1%
Er
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-19.6055
eV
Raw total energy
-19.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

ErHg3 Er3Hg5 PrHg3

Computed at

2023-09-29 19:52:50

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: agm005993115).

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 agm005993115
data_agm005993115
_cell_length_a     5.09391
_cell_length_b     7.57733
_cell_length_c     8.56602
_cell_angle_alpha  116.34671
_cell_angle_beta   107.29742
_cell_angle_gamma  90.00002
_cell_volume       279.50395
_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 0.00000 0.00000 1.00000
  Er1 Er 0.19379 0.69494 0.38758 1.00000
  Er2 Er 0.80621 0.30506 0.61242 1.00000
  Hg1 Hg 0.65114 0.85936 0.30228 1.00000
  Hg2 Hg 0.34756 0.55649 0.69513 1.00000
  Hg3 Hg 0.15599 0.15482 0.31197 1.00000
  Hg4 Hg 0.00044 0.29857 0.00088 1.00000
  Hg5 Hg 0.84401 0.84518 0.68803 1.00000
  Hg6 Hg 0.65244 0.44351 0.30487 1.00000
  Hg7 Hg 0.34886 0.14064 0.69772 1.00000
  Hg8 Hg 0.99956 0.70143 0.99912 1.00000
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