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CeTmHg6

Alexandria ALEX

Alex-ID: agm003772655 · Space group: P-6m2 (#187)

Basic Information

Formula
CeTmHg6
Alex-ID
agm003772655
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
197.63
ų
Cell a
5.0269
Å
Cell b
6.7326
Å
Cell c
6.7326
Å
α angle
119.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmHg6
Ce
1.00 · 12.5%
Tm
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.2527
eV/atom
Corrected total energy
-14.5924
eV
Raw total energy
-14.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.1418
Total magnetisation
1.1410
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

TmHg3 CeHg3

Computed at

2022-04-19 23:23:45.134128

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: agm003772655).

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 agm003772655
data_agm003772655
_cell_length_a     5.02694
_cell_length_b     6.73258
_cell_length_c     6.73258
_cell_angle_alpha  119.85146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.62690
_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 0.41468 0.58532 1.00000
  Tm1 Tm 0.00000 0.08569 0.91431 1.00000
  Hg1 Hg 0.00000 0.07425 0.41077 1.00000
  Hg2 Hg 0.00000 0.58923 0.92575 1.00000
  Hg3 Hg 0.00000 0.58548 0.41452 1.00000
  Hg4 Hg 0.50000 0.41419 0.08400 1.00000
  Hg5 Hg 0.50000 0.91600 0.58581 1.00000
  Hg6 Hg 0.50000 0.92017 0.07983 1.00000
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