SnSe2

Elasticity Data ELA

MP-ID: mp-665 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

SnSe2

MP-ID

mp-665

Elements

Sites

Density

5.5406

g/cm³

Volume

82.91

Å³

Cell a

3.8419

Cell b

3.8419

Cell c

6.4859

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.65	6.4859	100.0	(0,0,0,1)
26.79	3.3272	2.1	(0,1,-1,0)
26.79	3.3272	2.1	(1,-1,0,0)
26.79	3.3272	2.1	(1,0,-1,0)
27.50	3.2429	1.8	(0,0,0,2)
30.19	2.9604	61.9	(0,1,-1,1)
30.19	2.9604	61.9	(1,-1,0,1)
30.19	2.9604	61.9	(1,0,-1,1)
38.78	2.3223	38.9	(0,1,-1,2)
38.78	2.3223	38.9	(1,-1,0,2)
38.78	2.3223	38.9	(1,0,-1,2)
41.78	2.1620	4.0	(0,0,0,3)
47.32	1.9210	21.3	(1,-2,1,0)
47.32	1.9210	21.3	(1,1,-2,0)
47.32	1.9210	21.3	(2,-1,-1,0)
49.49	1.8419	8.1	(1,-2,1,1)
49.49	1.8419	8.1	(1,1,-2,1)
49.49	1.8419	8.1	(2,-1,-1,1)
50.33	1.8129	16.3	(0,1,-1,3)
50.33	1.8129	32.7	(1,0,-1,3)
56.78	1.6215	12.2	(0,0,0,4)
57.16	1.6114	10.2	(0,2,-2,1)
57.16	1.6114	10.2	(2,-2,0,1)
57.16	1.6114	10.2	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.42390

eV/atom

Energy/atom

-18.21366

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2137

eV/atom

Volume/atom

27.64

Å³

c/a Ratio

1.6882

Electronic Properties

Metallic

Non-metal

Band Gap

0.688

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

11.592

GPa

G_VRH

9.691

GPa

Young's Modulus E

22.737

GPa

Poisson Ratio ν

0.173

Pugh Ratio K/G

1.196

Vickers Hardness Est.

3.124

GPa

Ductility

Ductile

Anisotropy

38.310

Lame λ

5.131

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 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

38.3100

Homogeneous Poisson ν

0.1730

Debye Temperature

190.0

Sound Velocity

1,455.9

m/s

Homogeneity

0.1730

Related Tasks

Related computation task IDs (7)

aaabndoh aaacmxjw aaaeguwn aaaenkcl aaafaioe aaafsrkr aaagbmqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-665

Reference Citation

The crystal structure and related material properties of SnSe2 were obtained from the Materials Project database (MP-ID: mp-665, 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_SnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84189796
_cell_length_b   3.84190031
_cell_length_c   6.48588010
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSe2
_chemical_formula_sum   'Sn1 Se2'
_cell_volume   82.90705271
_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
  Sn  Sn0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Se  Se1  1  0.66666700  0.33333300  0.75709886  1.0
  Se  Se2  1  0.33333300  0.66666700  0.24290114  1.0

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