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Ce8Hg2Ir3

Alexandria ALEX

Alex-ID: agm005643375 · Space group: P2/m (#10)

Basic Information

Formula
Ce8Hg2Ir3
Alex-ID
agm005643375
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
322.66
ų
Cell a
4.6409
Å
Cell b
8.9741
Å
Cell c
8.0003
Å
α angle
104.45
°
β angle
89.97
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Hg2Ir3
Ce
8.00 · 61.5%
Hg
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.3901
eV/atom
Corrected total energy
-79.8474
eV
Raw total energy
-79.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
25.2350
Total magnetisation
0.6737
μB

Additional Information

Prototype ID

A2B3C8_329_spg10

Decomposition

Ce6HgIr2 Ce5Ir3 Ce11Hg9Ir4

Computed at

2023-06-18 16:26:37.894611

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: agm005643375).

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 agm005643375
data_agm005643375
_cell_length_a     4.64091
_cell_length_b     8.97413
_cell_length_c     8.00030
_cell_angle_alpha  104.45091
_cell_angle_beta   89.97392
_cell_angle_gamma  90.02316
_cell_volume       322.65577
_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 0.99987 0.55275 0.24246 1.00000
  Ce2 Ce 0.00013 0.44726 0.75754 1.00000
  Ce3 Ce 0.00010 0.12068 0.23858 1.00000
  Ce4 Ce 0.99990 0.87932 0.76142 1.00000
  Ce5 Ce 0.50002 0.63117 0.93151 1.00000
  Ce6 Ce 0.50014 0.07530 0.67615 1.00000
  Ce7 Ce 0.49986 0.92470 0.32385 1.00000
  Ce8 Ce 0.49998 0.36883 0.06849 1.00000
  Hg1 Hg 0.50015 0.33280 0.46511 1.00000
  Hg2 Hg 0.49985 0.66720 0.53489 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00010 0.20386 0.91440 1.00000
  Ir3 Ir 0.99990 0.79614 0.08560 1.00000
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