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Ce(Mg3Hg2)2

Alexandria ALEX

Alex-ID: agm006100299 · Space group: P-6m2 (#187)

Basic Information

Formula
Ce(Mg3Hg2)2
Alex-ID
agm006100299
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
257.76
ų
Cell a
4.2844
Å
Cell b
8.3348
Å
Cell c
8.3348
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Mg3Hg2)2
Ce
1.00 · 9.1%
Mg
6.00 · 54.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-19.3050
eV
Raw total energy
-19.3050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8820
Total magnetisation
1.2863
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Ce2Mg12Hg7 Mg2Hg CeMgHg2

Computed at

2023-10-06 09:16:28

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: agm006100299).

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 agm006100299
data_agm006100299
_cell_length_a     4.28439
_cell_length_b     8.33477
_cell_length_c     8.33478
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.75531
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.53381 0.06762 1.00000
  Mg2 Mg 0.50000 0.59254 0.79627 1.00000
  Mg3 Mg 0.00000 0.53381 0.46619 1.00000
  Mg4 Mg 0.00000 0.93238 0.46619 1.00000
  Mg5 Mg 0.50000 0.20373 0.79627 1.00000
  Mg6 Mg 0.50000 0.20373 0.40746 1.00000
  Hg1 Hg 0.50000 0.81451 0.62901 1.00000
  Hg2 Hg 0.50000 0.37099 0.18549 1.00000
  Hg3 Hg 0.50000 0.81451 0.18549 1.00000
  Hg4 Hg 0.00000 0.33333 0.66667 1.00000
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