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Ce5InHg3

Alexandria ALEX

Alex-ID: agm003568074 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce5InHg3
Alex-ID
agm003568074
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
505.56
ų
Cell a
6.5538
Å
Cell b
9.4392
Å
Cell c
9.4371
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5InHg3
Ce
10.00 · 55.6%
In
2.00 · 11.1%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-70.6858
eV
Raw total energy
-70.6858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
54.2813
Total magnetisation
12.8652
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ce2InHg Ce4InHg CeHg

Computed at

2022-03-24 23:57:35.074431

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: agm003568074).

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 agm003568074
data_agm003568074
_cell_length_a     6.55384
_cell_length_b     9.43916
_cell_length_c     9.43715
_cell_angle_alpha  120.00705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.55604
_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 0.66654 0.33308 1.00000
  Ce2 Ce 0.50000 0.33346 0.66692 1.00000
  Ce3 Ce 0.00000 0.33346 0.66692 1.00000
  Ce4 Ce 0.50000 0.66654 0.33308 1.00000
  Ce5 Ce 0.75000 0.69148 0.69140 1.00000
  Ce6 Ce 0.75000 0.00008 0.30860 1.00000
  Ce7 Ce 0.75000 0.30841 1.00000 1.00000
  Ce8 Ce 0.25000 0.30852 0.30860 1.00000
  Ce9 Ce 0.25000 0.99992 0.69140 1.00000
  Ce10 Ce 0.25000 0.69159 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.35663 0.35670 1.00000
  Hg2 Hg 0.75000 0.99993 0.64330 1.00000
  Hg3 Hg 0.75000 0.64337 0.00000 1.00000
  Hg4 Hg 0.25000 0.64337 0.64330 1.00000
  Hg5 Hg 0.25000 0.00007 0.35670 1.00000
  Hg6 Hg 0.25000 0.35663 1.00000 1.00000
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