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Ce3Mg7Hg4

Alexandria ALEX

Alex-ID: agm005705246 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Mg7Hg4
Alex-ID
agm005705246
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.78
ų
Cell a
4.7796
Å
Cell b
8.9338
Å
Cell c
9.2007
Å
α angle
68.20
°
β angle
74.95
°
γ angle
74.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg7Hg4
Ce
3.00 · 21.4%
Mg
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.1986
eV/atom
Corrected total energy
-33.1876
eV
Raw total energy
-33.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
27.7444
Total magnetisation
3.2811
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ce2(MgHg)3 CeMg3 Mg

Computed at

2023-06-29 17:51:29.143967

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: agm005705246).

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 agm005705246
data_agm005705246
_cell_length_a     4.77957
_cell_length_b     8.93380
_cell_length_c     9.20071
_cell_angle_alpha  68.19619
_cell_angle_beta   74.94539
_cell_angle_gamma  74.48446
_cell_volume       345.77567
_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 0.29851 0.19441 0.20858 1.00000
  Ce2 Ce 0.70149 0.80559 0.79142 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32786 0.82713 0.51714 1.00000
  Mg2 Mg 0.49416 0.19925 0.81243 1.00000
  Mg3 Mg 0.84289 0.38452 0.92969 1.00000
  Mg4 Mg 0.67214 0.17287 0.48286 1.00000
  Mg5 Mg 0.15711 0.61548 0.07031 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50584 0.80075 0.18757 1.00000
  Hg1 Hg 0.65463 0.46120 0.22954 1.00000
  Hg2 Hg 0.34537 0.53880 0.77046 1.00000
  Hg3 Hg 0.87415 0.91180 0.33991 1.00000
  Hg4 Hg 0.12585 0.08820 0.66009 1.00000
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