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SrCe2Hg3

Alexandria ALEX

Alex-ID: agm014046829 · Space group: Imma (#74)

Basic Information

Formula
SrCe2Hg3
Alex-ID
agm014046829
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
352.01
ų
Cell a
9.5104
Å
Cell b
9.5104
Å
Cell c
9.5104
Å
α angle
146.49
°
β angle
131.58
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2Hg3
Sr
2.00 · 16.7%
Ce
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-33.1750
eV
Raw total energy
-33.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
36.4756
Total magnetisation
4.8311
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

CeHg SrHg

Computed at

2025-04-15 10:57:30

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: agm014046829).

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 agm014046829
data_agm014046829
_cell_length_a     9.51043
_cell_length_b     9.51043
_cell_length_c     9.51043
_cell_angle_alpha  146.48740
_cell_angle_beta   131.57675
_cell_angle_gamma  60.17272
_cell_volume       352.01194
_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 0.08044 0.83044 0.25000 1.00000
  Sr2 Sr 0.91956 0.16956 0.75000 1.00000
  Ce1 Ce 0.41573 0.16573 0.25000 1.00000
  Ce2 Ce 0.75317 0.50317 0.25000 1.00000
  Ce3 Ce 0.58427 0.83427 0.75000 1.00000
  Ce4 Ce 0.24683 0.49683 0.75000 1.00000
  Hg1 Hg 0.17959 0.66265 0.51694 1.00000
  Hg2 Hg 0.35428 0.33735 0.01694 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.82041 0.33735 0.48306 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.64572 0.66265 0.98306 1.00000
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