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Ce2Ga3Hg

Alexandria ALEX

Alex-ID: agm020659941 · Space group: Pmm2 (#25)

Basic Information

Formula
Ce2Ga3Hg
Alex-ID
agm020659941
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
135.14
ų
Cell a
3.6101
Å
Cell b
4.6428
Å
Cell c
8.0629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ga3Hg
Ce
2.00 · 33.3%
Ga
3.00 · 50.0%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.4665
eV/atom
Corrected total energy
-24.1154
eV
Raw total energy
-24.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.1723
Total magnetisation
1.3059
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

CeGa2 CeHg2

Computed at

2025-04-13 16:05:52

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: agm020659941).

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 agm020659941
data_agm020659941
_cell_length_a     3.61011
_cell_length_b     4.64282
_cell_length_c     8.06294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.14358
_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 0.50000 0.00000 0.99171 1.00000
  Ce2 Ce 0.50000 0.50000 0.51082 1.00000
  Ga1 Ga 0.00000 0.50000 0.83319 1.00000
  Ga2 Ga 0.00000 0.50000 0.15810 1.00000
  Ga3 Ga 0.00000 0.00000 0.67346 1.00000
  Hg1 Hg 0.00000 0.00000 0.33273 1.00000
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