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SnSe

Elasticity Data ELA

MP-ID: mp-2168 · Space group: Cmcm (#63)

Basic Information

Formula
SnSe
MP-ID
mp-2168
Elements
2
Sites
4
Density
5.9901
g/cm³
Volume
109.59
ų
Cell a
4.2707
Å
Cell b
4.2599
Å
Cell c
6.3913
Å
α Angle
90.00
°
β Angle
109.52
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.71 6.0240 4.8 (0,0,1)
22.08 4.0253 5.8 (1,0,0)
25.61 3.4781 6.4 (0,1,1)
29.66 3.0120 42.1 (0,0,2)
30.56 2.9257 100.0 (1,1,0)
36.54 2.4594 1.2 (0,1,2)
37.29 2.4117 30.5 (1,1,1)
42.33 2.1353 18.2 (2,0,-1)
42.44 2.1300 18.1 (0,2,0)
43.10 2.0986 2.0 (1,0,2)
43.10 2.0986 2.0 (1,0,-3)
45.15 2.0080 2.1 (0,0,3)
48.35 1.8826 1.7 (1,2,0)
48.35 1.8826 37.3 (1,1,2)
50.13 1.8198 2.4 (2,1,0)
50.23 1.8163 2.5 (0,1,3)
52.53 1.7420 8.6 (2,0,1)
52.53 1.7420 8.6 (2,0,-3)
52.63 1.7391 17.1 (0,2,2)
61.49 1.5080 12.2 (2,2,-1)
61.58 1.5060 3.7 (0,0,4)
62.09 1.4949 1.4 (1,2,2)
62.09 1.4949 1.4 (1,2,-3)
62.09 1.4949 2.0 (1,1,3)
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Energy Properties

Formation Energy/atom
-0.42940
eV/atom
Energy/atom
-19.95827
eV/atom
Energy above Hull
0.0242
eV/atom
Uncorrected Energy
-19.9583
eV/atom
Volume/atom
27.40
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.269
eV
Direct Gap
No
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
27.105
GPa
GVRH
19.801
GPa
Young's Modulus E
47.770
GPa
Poisson Ratio ν
0.206
Pugh Ratio K/G
1.369
Vickers Hardness Est.
4.944
GPa
Ductility
Ductile
Anisotropy
3.297
Lame λ
13.904
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 AU
3.2970
Homogeneous Poisson ν
0.2060
Debye Temperature
235.0
K
Sound Velocity
2,008.5
m/s
Homogeneity
0.2060

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2168
Reference Citation

The crystal structure and related material properties of SnSe were obtained from the Materials Project database (MP-ID: mp-2168, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27065983
_cell_length_b   4.25993691
_cell_length_c   6.39129199
_cell_angle_alpha   90.00000000
_cell_angle_beta   109.51780131
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSe
_chemical_formula_sum   'Sn2 Se2'
_cell_volume   109.59369069
_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  0.12871598  0.75000000  0.25743096  1.0
  Sn  Sn1  1  0.87128402  0.25000000  0.74256904  1.0
  Se  Se2  1  0.35326855  0.75000000  0.70653709  1.0
  Se  Se3  1  0.64673145  0.25000000  0.29346291  1.0
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