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Ce2Ga3Hg2

Alexandria ALEX

Alex-ID: agm009776818 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Ga3Hg2
Alex-ID
agm009776818
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.37
ų
Cell a
5.9292
Å
Cell b
5.9292
Å
Cell c
6.8001
Å
α angle
71.95
°
β angle
71.95
°
γ angle
45.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ga3Hg2
Ce
2.00 · 28.6%
Ga
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-24.2163
eV
Raw total energy
-24.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.8944
Total magnetisation
1.4880
μB

Additional Information

Prototype ID

A2B2C3_537_spg12

Decomposition

CeGa2 CeHg3 CeGa3

Computed at

2024-03-04 19:46:08.378466

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: agm009776818).

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 agm009776818
data_agm009776818
_cell_length_a     5.92917
_cell_length_b     5.92917
_cell_length_c     6.80011
_cell_angle_alpha  71.95020
_cell_angle_beta   71.95020
_cell_angle_gamma  45.78875
_cell_volume       161.36774
_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 0.85610 0.85610 0.76464 1.00000
  Ce2 Ce 0.14390 0.14390 0.23536 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.58584 0.58584 0.58419 1.00000
  Ga3 Ga 0.41416 0.41416 0.41581 1.00000
  Hg1 Hg 0.83776 0.83776 0.25233 1.00000
  Hg2 Hg 0.16224 0.16224 0.74767 1.00000
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