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Zn3CdGa2(CuSe4)2

Alexandria ALEX

Alex-ID: agm010737375 · Space group: P1 (#1)

Basic Information

Formula
Zn3CdGa2(CuSe4)2
Alex-ID
agm010737375
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
381.67
ų
Cell a
6.6794
Å
Cell b
7.0252
Å
Cell c
8.1337
Å
α angle
90.07
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3CdGa2(CuSe4)2
Zn
3.00 · 18.8%
Cd
1.00 · 6.3%
Ga
2.00 · 12.5%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.5594
eV/atom
Corrected total energy
-56.0124
eV
Raw total energy
-56.0124
eV

Electronic Structure

Indirect band gap
0.4039
eV
Direct band gap
0.4039
eV
DOS at Fermi level
-0.0418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

CdSe ZnSe GaCuSe2

Computed at

2024-04-06 22:07:27

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: agm010737375).

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 agm010737375
data_agm010737375
_cell_length_a     6.67941
_cell_length_b     7.02522
_cell_length_c     8.13368
_cell_angle_alpha  90.06512
_cell_angle_beta   90.04717
_cell_angle_gamma  90.00019
_cell_volume       381.66682
_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
  Zn1 Zn 0.00275 0.83140 0.24911 1.00000
  Zn2 Zn 0.50339 0.17465 0.74843 1.00000
  Zn3 Zn 0.50213 0.16760 0.25071 1.00000
  Cd1 Cd 0.00583 0.83377 0.75140 1.00000
  Ga1 Ga 0.50293 0.66957 0.49577 1.00000
  Ga2 Ga 0.00031 0.32930 0.00530 1.00000
  Cu1 Cu 0.00670 0.33587 0.49380 1.00000
  Cu2 Cu 0.49914 0.65798 0.00569 1.00000
  Se1 Se 0.86993 0.65603 0.48666 1.00000
  Se2 Se 0.37079 0.33261 0.00113 1.00000
  Se3 Se 0.37139 0.34000 0.49832 1.00000
  Se4 Se 0.86515 0.65236 0.01343 1.00000
  Se5 Se 0.40561 0.83034 0.75310 1.00000
  Se6 Se 0.37691 0.83127 0.24706 1.00000
  Se7 Se 0.87653 0.19240 0.74686 1.00000
  Se8 Se 0.87811 0.16484 0.25323 1.00000
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