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Ce2Mg2Hg

Alexandria ALEX

Alex-ID: agm005963622 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Mg2Hg
Alex-ID
agm005963622
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.79
ų
Cell a
8.9542
Å
Cell b
8.9542
Å
Cell c
8.9542
Å
α angle
153.90
°
β angle
153.90
°
γ angle
37.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg2Hg
Ce
2.00 · 40.0%
Mg
2.00 · 40.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-15.5041
eV
Raw total energy
-15.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.0671
Total magnetisation
2.4934
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

CeMgHg CeMg3 Ce

Computed at

2023-08-06 22:59:07.934835

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: agm005963622).

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 agm005963622
data_agm005963622
_cell_length_a     8.95420
_cell_length_b     8.95420
_cell_length_c     8.95420
_cell_angle_alpha  153.89571
_cell_angle_beta   153.89571
_cell_angle_gamma  37.25120
_cell_volume       138.79373
_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 0.41520 0.41520 0.00000 1.00000
  Ce2 Ce 0.58480 0.58480 0.00000 1.00000
  Mg1 Mg 0.20692 0.20692 0.00000 1.00000
  Mg2 Mg 0.79308 0.79308 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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