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NaAc2CeHg4

Alexandria ALEX

Alex-ID: agm017831997 · Space group: R-3m (#166)

Basic Information

Formula
NaAc2CeHg4
Alex-ID
agm017831997
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.76
ų
Cell a
9.7044
Å
Cell b
9.7044
Å
Cell c
9.7044
Å
α angle
33.19
°
β angle
33.19
°
γ angle
33.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2CeHg4
Na
1.00 · 12.5%
Ac
2.00 · 25.0%
Ce
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-19.6967
eV
Raw total energy
-19.6967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9260
Total magnetisation
1.2096
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NaAc2Hg3 CeHg

Computed at

2025-07-01 06:37:59

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: agm017831997).

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 agm017831997
data_agm017831997
_cell_length_a     9.70441
_cell_length_b     9.70441
_cell_length_c     9.70441
_cell_angle_alpha  33.18709
_cell_angle_beta   33.18709
_cell_angle_gamma  33.18709
_cell_volume       243.75647
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.24672 0.24672 0.24672 1.00000
  Ac2 Ac 0.75328 0.75328 0.75328 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.62718 0.62718 0.62718 1.00000
  Hg2 Hg 0.12319 0.12319 0.12319 1.00000
  Hg3 Hg 0.87681 0.87681 0.87681 1.00000
  Hg4 Hg 0.37282 0.37282 0.37282 1.00000
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