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SrCeHg4

Alexandria ALEX

Alex-ID: agm005778292 · Space group: Pmmm (#47)

Basic Information

Formula
SrCeHg4
Alex-ID
agm005778292
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
161.67
ų
Cell a
3.5584
Å
Cell b
5.1185
Å
Cell c
8.8763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeHg4
Sr
1.00 · 16.7%
Ce
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.3616
eV/atom
Corrected total energy
-11.2366
eV
Raw total energy
-11.2366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.7124
Total magnetisation
1.3584
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

SrHg2 CeHg2

Computed at

2023-07-31 09:22:59.813804

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: agm005778292).

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 agm005778292
data_agm005778292
_cell_length_a     3.55841
_cell_length_b     5.11852
_cell_length_c     8.87628
_cell_angle_alpha  90.00013
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99782
_cell_volume       161.67082
_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
  Sr1 Sr 0.99856 0.49729 0.99814 1.00000
  Ce1 Ce 0.99864 0.99729 0.49814 1.00000
  Hg1 Hg 0.49855 0.99728 0.16653 1.00000
  Hg2 Hg 0.49852 0.99730 0.82973 1.00000
  Hg3 Hg 0.49866 0.49729 0.66302 1.00000
  Hg4 Hg 0.49858 0.49728 0.33327 1.00000
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