Cd(AgI2)2
Elasticity Data ELAMP-ID: mp-1025377 · Space group: I-42m (#121)
Basic Information
Formula
Cd(AgI2)2
MP-ID
mp-1025377
Elements
3
Sites
7
Density
5.1873
g/cm³
Volume
267.54
ų
Cell a
6.4869
Å
Cell b
6.4869
Å
Cell c
7.8399
Å
α Angle
114.44
°
β Angle
114.44
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.93 | 6.3580 | 1.0 | (0,0,1) |
| 15.33 | 5.7784 | 6.2 | (1,0,0) |
| 19.35 | 4.5869 | 2.7 | (1,-1,0) |
| 23.92 | 3.7199 | 100.0 | (1,1,0) |
| 25.10 | 3.5483 | 4.5 | (1,0,1) |
| 27.50 | 3.2434 | 2.3 | (2,0,-1) |
| 28.07 | 3.1790 | 1.1 | (0,0,2) |
| 30.95 | 2.8892 | 3.4 | (2,0,0) |
| 31.63 | 2.8283 | 5.9 | (2,1,-1) |
| 34.32 | 2.6128 | 1.7 | (1,-1,2) |
| 37.57 | 2.3940 | 1.5 | (2,-1,1) |
| 38.00 | 2.3678 | 1.7 | (1,0,2) |
| 39.28 | 2.2935 | 25.5 | (2,-2,0) |
| 39.70 | 2.2703 | 49.1 | (2,0,1) |
| 42.40 | 2.1317 | 2.2 | (3,0,-1) |
| 46.52 | 1.9522 | 23.8 | (3,1,-1) |
| 46.52 | 1.9522 | 7.9 | (3,1,-3) |
| 47.24 | 1.9239 | 11.2 | (1,1,2) |
| 47.24 | 1.9239 | 3.7 | (1,1,-4) |
| 55.48 | 1.6561 | 1.8 | (3,2,-1) |
| 56.77 | 1.6217 | 8.2 | (4,0,-2) |
| 58.03 | 1.5895 | 3.7 | (0,0,4) |
| 62.47 | 1.4866 | 6.3 | (3,3,-2) |
| 63.07 | 1.4740 | 9.0 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.63281
eV/atom
Energy/atom
-2.45309
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.4925
eV/atom
Volume/atom
38.22
ų
c/a Ratio
1.2086
Electronic Properties
Metallic
Non-metal
Band Gap
1.774
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
10.114
GPa
GVRH
5.050
GPa
Young's Modulus E
12.988
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.003
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.967
Lame λ
6.747
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9670
Homogeneous Poisson ν
0.2860
Debye Temperature
132.8
K
Sound Velocity
1,100.2
m/s
Homogeneity
0.2860
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025377
Reference Citation
The crystal structure and related material properties of Cd(AgI2)2 were obtained from the Materials Project database (MP-ID: mp-1025377, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Cd(AgI2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48685173
_cell_length_b 6.48685173
_cell_length_c 7.83992028
_cell_angle_alpha 114.43787986
_cell_angle_beta 114.43787986
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(AgI2)2
_chemical_formula_sum 'Cd1 Ag2 I4'
_cell_volume 267.54172888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1.0
I I3 1 0.37886359 0.37886359 0.23576915 1.0
I I4 1 0.85690656 0.85690656 0.23576915 1.0
I I5 1 0.14309344 0.62113641 0.76423085 1.0
I I6 1 0.62113641 0.14309344 0.76423085 1.0
