Navigation

HEAS Data Platform · Materials Science Database

Ce4In5Hg

Alexandria ALEX

Alex-ID: agm006129456 · Space group: C2/m (#12)

Basic Information

Formula
Ce4In5Hg
Alex-ID
agm006129456
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.22
ų
Cell a
5.2682
Å
Cell b
6.6213
Å
Cell c
8.6527
Å
α angle
103.13
°
β angle
107.72
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4In5Hg
Ce
4.00 · 40.0%
In
5.00 · 50.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.2772
eV/atom
Corrected total energy
-40.7162
eV
Raw total energy
-40.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.0614
Total magnetisation
3.9572
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

CeInHg CeIn CeIn3

Computed at

2023-10-11 10:29:55

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: agm006129456).

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 agm006129456
data_agm006129456
_cell_length_a     5.26816
_cell_length_b     6.62130
_cell_length_c     8.65272
_cell_angle_alpha  103.13002
_cell_angle_beta   107.71892
_cell_angle_gamma  89.96999
_cell_volume       279.22323
_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 0.69252 0.33069 0.38521 1.00000
  Ce2 Ce 0.09243 0.83577 0.18487 1.00000
  Ce3 Ce 0.30748 0.66931 0.61479 1.00000
  Ce4 Ce 0.90757 0.16423 0.81513 1.00000
  In1 In 0.28749 0.16418 0.57489 1.00000
  In2 In 0.09955 0.36054 0.19919 1.00000
  In3 In 0.90045 0.63946 0.80081 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.71251 0.83582 0.42511 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Get direct link