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Ce6InHg5

Alexandria ALEX

Alex-ID: agm006115767 · Space group: Immm (#71)

Basic Information

Formula
Ce6InHg5
Alex-ID
agm006115767
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
337.75
ų
Cell a
5.3872
Å
Cell b
7.7573
Å
Cell c
9.3507
Å
α angle
114.51
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6InHg5
Hg
5.00 · 41.7%
Ce
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.2597
eV/atom
Corrected total energy
-43.2935
eV
Raw total energy
-43.2935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
48.7628
Total magnetisation
8.3755
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ce2InHg CeHg

Computed at

2023-08-29 03:41:58.935687

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: agm006115767).

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 agm006115767
data_agm006115767
_cell_length_a     5.38724
_cell_length_b     7.75733
_cell_length_c     9.35071
_cell_angle_alpha  114.50554
_cell_angle_beta   106.52403
_cell_angle_gamma  90.00166
_cell_volume       337.75349
_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
  Hg1 Hg 0.66551 0.16538 0.33078 1.00000
  Hg2 Hg 0.33317 0.33334 0.66669 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66683 0.66666 0.33331 1.00000
  Hg5 Hg 0.33449 0.83462 0.66922 1.00000
  Ce1 Ce 0.83237 0.58153 0.66500 1.00000
  Ce2 Ce 0.83248 0.08347 0.66501 1.00000
  Ce3 Ce 0.49991 0.74766 0.99999 1.00000
  Ce4 Ce 0.50009 0.25234 0.00001 1.00000
  Ce5 Ce 0.16752 0.91653 0.33499 1.00000
  Ce6 Ce 0.16763 0.41847 0.33500 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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