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CePr(ErHg2)2

Alexandria ALEX

Alex-ID: agm045083191 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePr(ErHg2)2
Alex-ID
agm045083191
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
429.52
ų
Cell a
7.5608
Å
Cell b
7.5608
Å
Cell c
7.5136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(ErHg2)2
Ce
2.00 · 12.5%
Pr
2.00 · 12.5%
Er
4.00 · 25.0%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.3935
eV/atom
Corrected total energy
-48.8712
eV
Raw total energy
-48.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.5182
Total magnetisation
4.1195
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PrEr3Hg4 CePrHg4 Ce

Computed at

2025-01-20 15:34:00

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: agm045083191).

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 agm045083191
data_agm045083191
_cell_length_a     7.56084
_cell_length_b     7.56084
_cell_length_c     7.51359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.52341
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.73893 0.73893 0.76347 1.00000
  Hg2 Hg 0.73893 0.73893 0.23653 1.00000
  Hg3 Hg 0.26107 0.26107 0.76347 1.00000
  Hg4 Hg 0.26107 0.26107 0.23653 1.00000
  Hg5 Hg 0.26107 0.73893 0.76347 1.00000
  Hg6 Hg 0.73893 0.26107 0.76347 1.00000
  Hg7 Hg 0.26107 0.73893 0.23653 1.00000
  Hg8 Hg 0.73893 0.26107 0.23653 1.00000
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