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CeSmHg6

Alexandria ALEX

Alex-ID: agm003772630 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
CeSmHg6
Alex-ID
agm003772630
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
202.84
ų
Cell a
5.0781
Å
Cell b
6.7909
Å
Cell c
6.7909
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmHg6
Ce
1.00 · 12.5%
Sm
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-15.4919
eV
Raw total energy
-15.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.6957
Total magnetisation
1.1943
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CeSmHg6

Computed at

2022-04-22 03:46:45.193914

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: agm003772630).

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 agm003772630
data_agm003772630
_cell_length_a     5.07807
_cell_length_b     6.79088
_cell_length_c     6.79088
_cell_angle_alpha  119.98538
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.83610
_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 0.50000 0.41540 0.58460 1.00000
  Sm1 Sm 0.00000 0.08469 0.91531 1.00000
  Hg1 Hg 0.00000 0.07511 0.41160 1.00000
  Hg2 Hg 0.00000 0.58840 0.92489 1.00000
  Hg3 Hg 0.00000 0.58555 0.41445 1.00000
  Hg4 Hg 0.50000 0.42103 0.08670 1.00000
  Hg5 Hg 0.50000 0.91330 0.57897 1.00000
  Hg6 Hg 0.50000 0.91619 0.08381 1.00000
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