SnSe

Elasticity Data ELA

MP-ID: mp-628773 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SnSe

MP-ID

mp-628773

Elements

Sites

Density

4.7834

g/cm³

Volume

137.24

Å³

Cell a

5.9460

Cell b

5.9460

Cell c

6.1251

α Angle

90.00

β Angle

90.00

γ Angle

140.67

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
15.83	5.5992	65.9	(1,-1,0)
21.50	4.1327	11.2	(1,-1,1)
23.61	3.7683	61.5	(1,0,0)
27.80	3.2095	8.1	(1,0,1)
29.16	3.0626	68.5	(0,0,2)
31.97	2.7996	16.5	(2,-2,0)
32.81	2.7296	100.0	(2,-1,0)
33.35	2.6869	21.4	(1,-1,2)
35.25	2.5463	1.3	(2,-2,1)
37.86	2.3766	36.2	(1,0,2)
43.81	2.0664	14.0	(2,-2,2)
44.46	2.0377	86.5	(2,-1,2)
45.32	2.0008	20.6	(1,1,0)
46.46	1.9544	6.9	(3,-2,0)
47.39	1.9182	1.7	(1,-1,3)
48.30	1.8841	7.6	(2,0,0)
48.79	1.8664	16.2	(3,-3,0)
48.92	1.8619	4.1	(3,-2,1)
50.69	1.8009	2.8	(2,0,1)
50.86	1.7952	1.9	(1,0,3)
54.81	1.6750	23.6	(1,1,2)
55.80	1.6475	8.0	(3,-2,2)
56.53	1.6278	6.6	(3,-1,0)
57.42	1.6048	9.1	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.37767

eV/atom

Energy/atom

-19.90654

eV/atom

Energy above Hull

0.0759

eV/atom

Uncorrected Energy

-4.1094

eV/atom

Volume/atom

34.31

Å³

c/a Ratio

1.0301

Electronic Properties

Metallic

Non-metal

Band Gap

0.443

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

13.848

GPa

G_VRH

5.384

GPa

Young's Modulus E

14.299

GPa

Poisson Ratio ν

0.328

Pugh Ratio K/G

2.572

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

75.398

Lame λ

10.259

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

75.3980

Homogeneous Poisson ν

0.3280

Debye Temperature

129.1

Sound Velocity

1,189.3

m/s

Homogeneity

0.3280

Related Tasks

Related computation task IDs (5)

aaadaxkr aaadonez aaadwazy aaaeowby aaafbkjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-628773

Reference Citation

The crystal structure and related material properties of SnSe were obtained from the Materials Project database (MP-ID: mp-628773, 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_SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94598806
_cell_length_b   5.94598806
_cell_length_c   6.12512300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.67246411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSe
_chemical_formula_sum   'Sn2 Se2'
_cell_volume   137.24063018
_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  0.16101100  0.83898900  0.25000000  1.0
  Sn  Sn1  1  0.83898900  0.16101100  0.75000000  1.0
  Se  Se2  1  0.83137200  0.16862800  0.25000000  1.0
  Se  Se3  1  0.16862800  0.83137200  0.75000000  1.0

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