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Ce3MgHg3

Alexandria ALEX

Alex-ID: agm003545697 · Space group: C2/m (#12)

Basic Information

Formula
Ce3MgHg3
Alex-ID
agm003545697
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.51
ų
Cell a
6.1210
Å
Cell b
6.1210
Å
Cell c
10.9595
Å
α angle
86.84
°
β angle
86.84
°
γ angle
114.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3MgHg3
Ce
6.00 · 42.9%
Mg
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-43.4247
eV
Raw total energy
-43.4247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
32.6129
Total magnetisation
5.3066
μB

Additional Information

Prototype ID

AB3C3_420_spg12

Decomposition

Ce2Hg CeMgHg2

Computed at

2022-04-03 05:32:20.933474

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: agm003545697).

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 agm003545697
data_agm003545697
_cell_length_a     6.12105
_cell_length_b     6.12105
_cell_length_c     10.95952
_cell_angle_alpha  86.84379
_cell_angle_beta   86.84379
_cell_angle_gamma  114.89645
_cell_volume       370.50829
_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 0.51991 0.51991 0.37650 1.00000
  Ce2 Ce 0.13226 0.86774 0.50000 1.00000
  Ce3 Ce 0.86774 0.13226 0.50000 1.00000
  Ce4 Ce 0.26668 0.73332 0.00000 1.00000
  Ce5 Ce 0.73332 0.26668 0.00000 1.00000
  Ce6 Ce 0.48009 0.48009 0.62350 1.00000
  Mg1 Mg 0.85112 0.85112 0.81634 1.00000
  Mg2 Mg 0.14888 0.14888 0.18366 1.00000
  Hg1 Hg 0.74697 0.74697 0.09911 1.00000
  Hg2 Hg 0.97817 0.47214 0.73135 1.00000
  Hg3 Hg 0.47214 0.97817 0.73135 1.00000
  Hg4 Hg 0.02183 0.52786 0.26865 1.00000
  Hg5 Hg 0.52786 0.02183 0.26865 1.00000
  Hg6 Hg 0.25303 0.25303 0.90089 1.00000
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