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NaCeHg4

Alexandria ALEX

Alex-ID: agm013267909 · Space group: Immm (#71)

Basic Information

Formula
NaCeHg4
Alex-ID
agm013267909
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.47
ų
Cell a
6.1333
Å
Cell b
6.1333
Å
Cell c
6.1333
Å
α angle
130.56
°
β angle
107.29
°
γ angle
93.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCeHg4
Na
1.00 · 16.7%
Ce
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.2182
eV/atom
Corrected total energy
-10.0056
eV
Raw total energy
-10.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.3872
Total magnetisation
1.1196
μB

Additional Information

Prototype ID

ABC4_315_spg82

Decomposition

NaHg2 CeHg2

Computed at

2025-04-14 12:05:14

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: agm013267909).

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 agm013267909
data_agm013267909
_cell_length_a     6.13333
_cell_length_b     6.13333
_cell_length_c     6.13333
_cell_angle_alpha  130.55675
_cell_angle_beta   107.28899
_cell_angle_gamma  93.01559
_cell_volume       157.46964
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.55496 0.32836 0.22660 1.00000
  Hg2 Hg 0.89825 0.67164 0.22660 1.00000
  Hg3 Hg 0.44504 0.67164 0.77340 1.00000
  Hg4 Hg 0.10175 0.32836 0.77340 1.00000
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