SnI2

Elasticity Data ELA

MP-ID: mp-978846 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

SnI2

MP-ID

mp-978846

Elements

Sites

Density

4.6564

g/cm³

Volume

265.69

Å³

Cell a

7.5839

Cell b

7.5839

Cell c

4.6195

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.53	5.3626	51.4	(1,1,0)
22.54	3.9452	5.9	(1,0,1)
23.46	3.7919	9.4	(2,0,0)
25.45	3.5000	100.0	(1,1,1)
26.28	3.3916	29.9	(2,1,0)
32.76	2.7339	64.1	(2,1,1)
33.42	2.6813	40.9	(2,2,0)
37.50	2.3982	3.1	(3,1,0)
38.83	2.3190	3.4	(2,2,1)
39.00	2.3097	20.9	(0,0,2)
40.69	2.2176	52.5	(3,0,1)
42.47	2.1285	22.8	(3,1,1)
42.62	2.1213	9.6	(1,1,2)
43.00	2.1034	3.6	(3,2,0)
46.01	1.9726	2.8	(2,0,2)
47.63	1.9091	11.6	(2,1,2)
47.98	1.8960	8.3	(4,0,0)
49.56	1.8394	14.4	(4,1,0)
51.10	1.7875	9.9	(3,3,0)
52.28	1.7500	23.0	(2,2,2)
53.63	1.7089	4.4	(4,1,1)
55.09	1.6671	2.4	(3,3,1)
55.21	1.6636	2.2	(3,1,2)
57.93	1.5919	5.8	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.71993

eV/atom

Energy/atom

-3.07246

eV/atom

Energy above Hull

0.0248

eV/atom

Uncorrected Energy

-25.1128

eV/atom

Volume/atom

44.28

Å³

c/a Ratio

0.6091

Electronic Properties

Metallic

Non-metal

Band Gap

1.200

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

20.719

GPa

G_VRH

6.919

GPa

Young's Modulus E

18.678

GPa

Poisson Ratio ν

0.350

Pugh Ratio K/G

2.995

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.171

Lame λ

16.106

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1710

Homogeneous Poisson ν

0.3500

Debye Temperature

168.8

Sound Velocity

1,370.5

m/s

Homogeneity

0.3500

Related Tasks

Related computation task IDs (4)

aaadoipc aaadvqyp aaaempko aaaepitw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978846

Reference Citation

The crystal structure and related material properties of SnI2 were obtained from the Materials Project database (MP-ID: mp-978846, 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_SnI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58387907
_cell_length_b   7.58387907
_cell_length_c   4.61945766
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnI2
_chemical_formula_sum   'Sn2 I4'
_cell_volume   265.68913167
_cell_formula_units_Z   2
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
  Sn  Sn0  1  0.00000000  -0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.50000100  0.50000100  0.50000100  1.0
  I  I2  1  0.29597520  0.29597520  -0.00000000  1.0
  I  I3  1  0.70402380  0.70402380  -0.00000000  1.0
  I  I4  1  0.79597720  0.20402280  0.50000100  1.0
  I  I5  1  0.20402280  0.79597720  0.50000100  1.0

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