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Ce5Ga3Hg

Alexandria ALEX

Alex-ID: agm003567553 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce5Ga3Hg
Alex-ID
agm003567553
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
458.93
ų
Cell a
6.3587
Å
Cell b
9.1293
Å
Cell c
9.1289
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ga3Hg
Ce
10.00 · 55.6%
Ga
6.00 · 33.3%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.3520
eV/atom
Corrected total energy
-84.5733
eV
Raw total energy
-84.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.6359
Total magnetisation
10.5084
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ce2GaHg Ce2Ga CeGa

Computed at

2022-03-29 12:14:33.688964

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: agm003567553).

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 agm003567553
data_agm003567553
_cell_length_a     6.35867
_cell_length_b     9.12930
_cell_length_c     9.12891
_cell_angle_alpha  120.00139
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.93072
_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 0.66665 0.33330 1.00000
  Ce2 Ce 0.50000 0.33335 0.66670 1.00000
  Ce3 Ce 0.00000 0.33335 0.66670 1.00000
  Ce4 Ce 0.50000 0.66665 0.33330 1.00000
  Ce5 Ce 0.75000 0.69146 0.69144 1.00000
  Ce6 Ce 0.75000 0.00002 0.30856 1.00000
  Ce7 Ce 0.75000 0.30853 1.00000 1.00000
  Ce8 Ce 0.25000 0.30854 0.30856 1.00000
  Ce9 Ce 0.25000 0.99998 0.69144 1.00000
  Ce10 Ce 0.25000 0.69147 0.00000 1.00000
  Ga1 Ga 0.75000 0.35885 0.35884 1.00000
  Ga2 Ga 0.75000 0.00001 0.64116 1.00000
  Ga3 Ga 0.75000 0.64114 0.00000 1.00000
  Ga4 Ga 0.25000 0.64115 0.64116 1.00000
  Ga5 Ga 0.25000 0.99999 0.35884 1.00000
  Ga6 Ga 0.25000 0.35886 1.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
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