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CeNb6Hg

Alexandria ALEX

Alex-ID: agm070109398 · Space group: P-6m2 (#187)

Basic Information

Formula
CeNb6Hg
Alex-ID
agm070109398
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
158.51
ų
Cell a
6.0397
Å
Cell b
6.0397
Å
Cell c
5.0176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNb6Hg
Ce
1.00 · 12.5%
Nb
6.00 · 75.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4130
eV/atom
Formation energy
0.3446
eV/atom
Corrected total energy
-63.9561
eV
Raw total energy
-63.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Nb CeHg

Computed at

2024-10-22 10:38:04.757203

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: agm070109398).

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 agm070109398
data_agm070109398
_cell_length_a     6.03970
_cell_length_b     6.03970
_cell_length_c     5.01764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.51147
_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 0.66667 0.33333 0.00000 1.00000
  Nb1 Nb 0.48763 0.51237 0.50000 1.00000
  Nb2 Nb 0.48763 0.97526 0.50000 1.00000
  Nb3 Nb 0.02474 0.51237 0.50000 1.00000
  Nb4 Nb 0.17227 0.82773 0.00000 1.00000
  Nb5 Nb 0.17227 0.34454 0.00000 1.00000
  Nb6 Nb 0.65546 0.82773 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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