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Ac3CeHg4

Alexandria ALEX

Alex-ID: agm048286347 · Space group: R-3m (#166)

Basic Information

Formula
Ac3CeHg4
Alex-ID
agm048286347
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
255.52
ų
Cell a
9.7944
Å
Cell b
9.7944
Å
Cell c
9.7944
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CeHg4
Ac
3.00 · 37.5%
Ce
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.3847
eV/atom
Corrected total energy
-22.7806
eV
Raw total energy
-22.7806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.8250
Total magnetisation
2.2564
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

CeHg AcHg

Computed at

2024-11-23 17:30:36.313196

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: agm048286347).

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 agm048286347
data_agm048286347
_cell_length_a     9.79441
_cell_length_b     9.79441
_cell_length_c     9.79441
_cell_angle_alpha  33.54305
_cell_angle_beta   33.54305
_cell_angle_gamma  33.54305
_cell_volume       255.52408
_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
  Ac1 Ac 0.74849 0.74849 0.74849 1.00000
  Ac2 Ac 0.25151 0.25151 0.25151 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37334 0.37334 0.37334 1.00000
  Hg2 Hg 0.87774 0.87774 0.87774 1.00000
  Hg3 Hg 0.12226 0.12226 0.12226 1.00000
  Hg4 Hg 0.62666 0.62666 0.62666 1.00000
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