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CrCu4Si2HgSe8

Alexandria ALEX

Alex-ID: agm010347659 · Space group: C2 (#5)

Basic Information

Formula
CrCu4Si2HgSe8
Alex-ID
agm010347659
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
361.95
ų
Cell a
6.7773
Å
Cell b
6.7773
Å
Cell c
11.5831
Å
α angle
64.61
°
β angle
64.61
°
γ angle
50.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu4Si2HgSe8
Cr
1.00 · 6.3%
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-69.4241
eV
Raw total energy
-69.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1005
eV
DOS at Fermi level
2.5583
Total magnetisation
3.9984
μB

Additional Information

Prototype ID

ABC2D4E8_12_spg5

Decomposition

Cr2CuSe4 Cu3SiSe4 SiSe2 Hg Cu

Computed at

2024-05-05 14:00:02.573443

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: agm010347659).

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 agm010347659
data_agm010347659
_cell_length_a     6.77728
_cell_length_b     6.77728
_cell_length_c     11.58309
_cell_angle_alpha  64.61303
_cell_angle_beta   64.61303
_cell_angle_gamma  50.60064
_cell_volume       361.95400
_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
  Cr1 Cr 0.00028 0.99972 0.00000 1.00000
  Cu1 Cu 0.74594 0.74190 0.88279 1.00000
  Cu2 Cu 0.75490 0.75925 0.36626 1.00000
  Cu3 Cu 0.25810 0.25406 0.11721 1.00000
  Cu4 Cu 0.24075 0.24510 0.63374 1.00000
  Si1 Si 0.49935 0.49936 0.75026 1.00000
  Si2 Si 0.50064 0.50065 0.24974 1.00000
  Hg1 Hg 0.00030 0.99970 0.50000 1.00000
  Se1 Se 0.58730 0.14008 0.70936 1.00000
  Se2 Se 0.60954 0.14780 0.19152 1.00000
  Se3 Se 0.13893 0.61615 0.92608 1.00000
  Se4 Se 0.14749 0.57948 0.43028 1.00000
  Se5 Se 0.38385 0.86107 0.07392 1.00000
  Se6 Se 0.42052 0.85251 0.56972 1.00000
  Se7 Se 0.85992 0.41270 0.29064 1.00000
  Se8 Se 0.85220 0.39046 0.80848 1.00000
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