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Ce(ErHg4)2

Alexandria ALEX

Alex-ID: agm005993176 · Space group: Immm (#71)

Basic Information

Formula
Ce(ErHg4)2
Alex-ID
agm005993176
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.74
ų
Cell a
5.1154
Å
Cell b
7.4221
Å
Cell c
8.6142
Å
α angle
115.51
°
β angle
107.27
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-20.4214
eV
Raw total energy
-20.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7504
Total magnetisation
1.0052
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

ErHg3 CeHg3 Er3Hg5

Computed at

2023-09-25 14:29:03

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: agm005993176).

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 agm005993176
data_agm005993176
_cell_length_a     5.11543
_cell_length_b     7.42215
_cell_length_c     8.61415
_cell_angle_alpha  115.51110
_cell_angle_beta   107.27270
_cell_angle_gamma  90.00002
_cell_volume       278.73833
_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 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.19045 0.69039 0.38089 1.00000
  Er2 Er 0.80955 0.30961 0.61911 1.00000
  Hg1 Hg 0.65365 0.86592 0.30731 1.00000
  Hg2 Hg 0.34642 0.55864 0.69283 1.00000
  Hg3 Hg 0.15573 0.15575 0.31146 1.00000
  Hg4 Hg 0.99998 0.29597 0.99997 1.00000
  Hg5 Hg 0.84427 0.84425 0.68854 1.00000
  Hg6 Hg 0.65358 0.44136 0.30717 1.00000
  Hg7 Hg 0.34635 0.13408 0.69269 1.00000
  Hg8 Hg 0.00002 0.70403 0.00003 1.00000
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