CdAg6Se3I2
Alexandria ALEXAlex-ID: agm071519600 · Space group: P4_332 (#212)
Basic Information
Formula
CdAg6Se3I2
Alex-ID
agm071519600
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,388.77
ų
Cell a
11.1569
Å
Cell b
11.1569
Å
Cell c
11.1569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdAg6Se3I2
Cd
4.00 · 8.3%
Ag
24.00 · 50.0%
Se
12.00 · 25.0%
I
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0866
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-133.1597
eV
Raw total energy
-133.1597
eV
Electronic Structure
Indirect band gap
0.4005
eV
Direct band gap
0.4005
eV
DOS at Fermi level
-0.0891
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_649_spg212
Decomposition
Ag2Se CdSe AgI
Computed at
2024-09-10 12:27:20.267698
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: agm071519600).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071519600
data_agm071519600
_cell_length_a 11.15690
_cell_length_b 11.15690
_cell_length_c 11.15690
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1388.77173
_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
Cd1 Cd 0.12500 0.12500 0.12500 1.00000
Cd2 Cd 0.37500 0.87500 0.62500 1.00000
Cd3 Cd 0.87500 0.62500 0.37500 1.00000
Cd4 Cd 0.62500 0.37500 0.87500 1.00000
Ag1 Ag 0.09674 0.82393 0.09978 1.00000
Ag2 Ag 0.40326 0.17607 0.59978 1.00000
Ag3 Ag 0.90326 0.32393 0.40022 1.00000
Ag4 Ag 0.59674 0.67607 0.90022 1.00000
Ag5 Ag 0.09978 0.09674 0.82393 1.00000
Ag6 Ag 0.59978 0.40326 0.17607 1.00000
Ag7 Ag 0.40022 0.90326 0.32393 1.00000
Ag8 Ag 0.90022 0.59674 0.67607 1.00000
Ag9 Ag 0.82393 0.09978 0.09674 1.00000
Ag10 Ag 0.17607 0.59978 0.40326 1.00000
Ag11 Ag 0.32393 0.40022 0.90326 1.00000
Ag12 Ag 0.67607 0.90022 0.59674 1.00000
Ag13 Ag 0.07393 0.84674 0.65022 1.00000
Ag14 Ag 0.42607 0.15326 0.15022 1.00000
Ag15 Ag 0.57393 0.65326 0.34978 1.00000
Ag16 Ag 0.92607 0.34674 0.84978 1.00000
Ag17 Ag 0.34674 0.84978 0.92607 1.00000
Ag18 Ag 0.65326 0.34978 0.57393 1.00000
Ag19 Ag 0.15326 0.15022 0.42607 1.00000
Ag20 Ag 0.84674 0.65022 0.07393 1.00000
Ag21 Ag 0.34978 0.57393 0.65326 1.00000
Ag22 Ag 0.84978 0.92607 0.34674 1.00000
Ag23 Ag 0.65022 0.07393 0.84674 1.00000
Ag24 Ag 0.15022 0.42607 0.15326 1.00000
Se1 Se 0.12500 0.29308 0.95692 1.00000
Se2 Se 0.37500 0.70692 0.45692 1.00000
Se3 Se 0.87500 0.79308 0.54308 1.00000
Se4 Se 0.62500 0.20692 0.04308 1.00000
Se5 Se 0.95692 0.12500 0.29308 1.00000
Se6 Se 0.45692 0.37500 0.70692 1.00000
Se7 Se 0.54308 0.87500 0.79308 1.00000
Se8 Se 0.04308 0.62500 0.20692 1.00000
Se9 Se 0.29308 0.95692 0.12500 1.00000
Se10 Se 0.70692 0.45692 0.37500 1.00000
Se11 Se 0.79308 0.54308 0.87500 1.00000
Se12 Se 0.20692 0.04308 0.62500 1.00000
I1 I 0.31644 0.31644 0.31644 1.00000
I2 I 0.18356 0.68356 0.81644 1.00000
I3 I 0.68356 0.81644 0.18356 1.00000
I4 I 0.81644 0.18356 0.68356 1.00000
I5 I 0.56644 0.06644 0.43356 1.00000
I6 I 0.93356 0.93356 0.93356 1.00000
I7 I 0.06644 0.43356 0.56644 1.00000
I8 I 0.43356 0.56644 0.06644 1.00000
