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CrCdCu4(SnSe4)2

Alexandria ALEX

Alex-ID: agm010341957 · Space group: C2 (#5)

Basic Information

Formula
CrCdCu4(SnSe4)2
Alex-ID
agm010341957
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
396.10
ų
Cell a
7.1176
Å
Cell b
7.1176
Å
Cell c
11.6945
Å
α angle
65.64
°
β angle
65.64
°
γ angle
48.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCdCu4(SnSe4)2
Cr
1.00 · 6.3%
Cd
1.00 · 6.3%
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-67.7908
eV
Raw total energy
-67.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.8250
Total magnetisation
3.9985
μB

Additional Information

Prototype ID

ABC2D4E8_12_spg5

Decomposition

Cr2CuSe4 Cu3SnSe4 CdSe Cu SnSe

Computed at

2024-05-11 03:01:32.479199

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: agm010341957).

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 agm010341957
data_agm010341957
_cell_length_a     7.11764
_cell_length_b     7.11764
_cell_length_c     11.69449
_cell_angle_alpha  65.64019
_cell_angle_beta   65.64019
_cell_angle_gamma  48.56639
_cell_volume       396.09912
_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 0.00215 0.99785 0.50000 1.00000
  Cd1 Cd 0.00207 0.99793 0.00000 1.00000
  Cu1 Cu 0.25274 0.25209 0.62092 1.00000
  Cu2 Cu 0.24531 0.24965 0.12976 1.00000
  Cu3 Cu 0.74791 0.74726 0.37908 1.00000
  Cu4 Cu 0.75035 0.75469 0.87024 1.00000
  Sn1 Sn 0.49973 0.49880 0.74601 1.00000
  Sn2 Sn 0.50120 0.50027 0.25399 1.00000
  Se1 Se 0.88780 0.39475 0.80007 1.00000
  Se2 Se 0.89458 0.37582 0.31588 1.00000
  Se3 Se 0.37143 0.89829 0.55275 1.00000
  Se4 Se 0.39993 0.88635 0.05588 1.00000
  Se5 Se 0.10171 0.62857 0.44725 1.00000
  Se6 Se 0.11365 0.60007 0.94412 1.00000
  Se7 Se 0.60525 0.11220 0.19993 1.00000
  Se8 Se 0.62418 0.10542 0.68412 1.00000
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