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Ce2Mg2Hg3

Alexandria ALEX

Alex-ID: agm010104418 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Mg2Hg3
Alex-ID
agm010104418
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.97
ų
Cell a
8.9301
Å
Cell b
8.9301
Å
Cell c
8.9301
Å
α angle
32.13
°
β angle
32.13
°
γ angle
32.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg2Hg3
Ce
2.00 · 28.6%
Mg
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-17.4873
eV
Raw total energy
-17.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
13.4042
Total magnetisation
1.7214
μB

Additional Information

Prototype ID

A2B2C3_251_spg12

Decomposition

CeMgHg CeMgHg2

Computed at

2024-06-24 11:26:18.621360

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: agm010104418).

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 agm010104418
data_agm010104418
_cell_length_a     8.93014
_cell_length_b     8.93014
_cell_length_c     8.93014
_cell_angle_alpha  32.12601
_cell_angle_beta   32.12601
_cell_angle_gamma  32.12601
_cell_volume       178.97206
_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 0.06699 0.06699 0.06699 1.00000
  Ce2 Ce 0.93301 0.93301 0.93301 1.00000
  Mg1 Mg 0.19781 0.19781 0.19781 1.00000
  Mg2 Mg 0.80219 0.80219 0.80219 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.31714 0.31714 0.31714 1.00000
  Hg3 Hg 0.68286 0.68286 0.68286 1.00000
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