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Cu3SbSe3

Alexandria ALEX

Alex-ID: agm003235877 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Cu3SbSe3
Alex-ID
agm003235877
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
595.10
ų
Cell a
6.9013
Å
Cell b
8.0930
Å
Cell c
10.6549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3SbSe3
Cu
12.00 · 42.9%
Sb
4.00 · 14.3%
Se
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-111.3064
eV
Raw total energy
-111.3064
eV

Electronic Structure

Indirect band gap
0.5519
eV
Direct band gap
0.7687
eV
DOS at Fermi level
-0.1874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_38_spg62

Decomposition

Cu3SbSe4 Sb2Se3 Cu

Computed at

2021-12-12 23:45:18.681906

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: agm003235877).

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 agm003235877
data_agm003235877
_cell_length_a     6.90133
_cell_length_b     8.09303
_cell_length_c     10.65490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.10466
_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
  Cu1 Cu 0.04765 0.71104 0.25000 1.00000
  Cu2 Cu 0.54765 0.78896 0.75000 1.00000
  Cu3 Cu 0.95235 0.28896 0.75000 1.00000
  Cu4 Cu 0.45235 0.21104 0.25000 1.00000
  Cu5 Cu 0.27261 0.10827 0.05097 1.00000
  Cu6 Cu 0.77261 0.39173 0.94903 1.00000
  Cu7 Cu 0.22739 0.60827 0.44903 1.00000
  Cu8 Cu 0.72739 0.89173 0.55097 1.00000
  Cu9 Cu 0.72739 0.89173 0.94903 1.00000
  Cu10 Cu 0.22739 0.60827 0.05097 1.00000
  Cu11 Cu 0.77261 0.39173 0.55097 1.00000
  Cu12 Cu 0.27261 0.10827 0.44903 1.00000
  Sb1 Sb 0.11383 0.75349 0.75000 1.00000
  Sb2 Sb 0.61383 0.74651 0.25000 1.00000
  Sb3 Sb 0.38617 0.25349 0.75000 1.00000
  Sb4 Sb 0.88617 0.24651 0.25000 1.00000
  Se1 Se 0.34404 0.84694 0.94043 1.00000
  Se2 Se 0.84404 0.65306 0.05957 1.00000
  Se3 Se 0.65596 0.15306 0.44043 1.00000
  Se4 Se 0.15596 0.34694 0.55957 1.00000
  Se5 Se 0.14710 0.00768 0.25000 1.00000
  Se6 Se 0.64710 0.49232 0.75000 1.00000
  Se7 Se 0.35290 0.50768 0.25000 1.00000
  Se8 Se 0.85290 0.99232 0.75000 1.00000
  Se9 Se 0.65596 0.15306 0.05957 1.00000
  Se10 Se 0.15596 0.34694 0.94043 1.00000
  Se11 Se 0.84404 0.65306 0.44043 1.00000
  Se12 Se 0.34404 0.84694 0.55957 1.00000
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