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Ce7HgAu2

Alexandria ALEX

Alex-ID: agm003512972 · Space group: Cmmm (#65)

Basic Information

Formula
Ce7HgAu2
Alex-ID
agm003512972
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
322.58
ų
Cell a
4.9027
Å
Cell b
8.8270
Å
Cell c
8.8270
Å
α angle
122.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7HgAu2
Ce
7.00 · 70.0%
Hg
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4163
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-47.4246
eV
Raw total energy
-47.4246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
34.0310
Total magnetisation
5.2956
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Ce2Hg Ce CeAu

Computed at

2022-03-12 19:17:05.592828

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: agm003512972).

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 agm003512972
data_agm003512972
_cell_length_a     4.90269
_cell_length_b     8.82701
_cell_length_c     8.82702
_cell_angle_alpha  122.38539
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.58452
_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 0.77544 0.22456 1.00000
  Ce2 Ce 0.00000 0.22456 0.77544 1.00000
  Ce3 Ce 0.50000 0.04035 0.27578 1.00000
  Ce4 Ce 0.50000 0.95965 0.72422 1.00000
  Ce5 Ce 0.50000 0.27578 0.04035 1.00000
  Ce6 Ce 0.50000 0.72422 0.95965 1.00000
  Ce7 Ce 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.68539 0.31461 1.00000
  Au2 Au 0.50000 0.31461 0.68539 1.00000
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