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ZnSnN2

Elasticity Data ELA

MP-ID: mp-1029469 · Space group: Pna2_1 (#33)

Basic Information

Formula
ZnSnN2
MP-ID
mp-1029469
Elements
3
Sites
16
Density
6.5181
g/cm³
Volume
216.17
ų
Cell a
5.8543
Å
Cell b
6.7375
Å
Cell c
5.4806
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
20.09 4.4191 7.0 (1,1,0)
20.89 4.2516 9.3 (0,1,1)
25.90 3.4401 3.7 (1,1,1)
30.54 2.9271 17.4 (2,0,0)
30.62 2.9198 40.6 (1,2,0)
32.68 2.7403 50.9 (0,0,2)
33.38 2.6847 2.8 (2,1,0)
34.74 2.5820 54.2 (2,0,1)
34.81 2.5769 100.0 (1,2,1)
38.66 2.3289 3.0 (1,1,2)
43.14 2.0968 1.1 (1,3,0)
43.55 2.0781 1.6 (0,3,1)
45.33 2.0005 8.9 (2,0,2)
45.39 1.9981 21.7 (1,2,2)
47.41 1.9177 2.3 (2,1,2)
51.53 1.7735 2.0 (3,1,1)
54.33 1.6886 28.9 (3,2,0)
54.48 1.6844 14.4 (0,4,0)
55.15 1.6652 1.2 (1,3,2)
59.66 1.5498 15.9 (2,0,3)
59.71 1.5487 30.0 (1,2,3)
62.14 1.4938 1.2 (2,3,2)
63.57 1.4636 2.7 (4,0,0)
63.75 1.4599 3.9 (2,4,0)
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Energy Properties

Formation Energy/atom
-0.11115
eV/atom
Energy/atom
-13.08972
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0897
eV/atom
Volume/atom
13.51
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.121
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
131.461
GPa
GVRH
65.055
GPa
Young's Modulus E
167.530
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.021
Vickers Hardness Est.
7.101
GPa
Ductility
Brittle
Anisotropy
0.133
Lame λ
88.091
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1330
Homogeneous Poisson ν
0.2880
Debye Temperature
440.3
K
Sound Velocity
3,523.3
m/s
Homogeneity
0.2880

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029469
Reference Citation

The crystal structure and related material properties of ZnSnN2 were obtained from the Materials Project database (MP-ID: mp-1029469, 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_ZnSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85427310
_cell_length_b   6.73745420
_cell_length_c   5.48058331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSnN2
_chemical_formula_sum   'Zn4 Sn4 N8'
_cell_volume   216.17008237
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.58306262  0.87494525  0.99881237  1.0
  Zn  Zn1  1  0.41693738  0.12505475  0.49881237  1.0
  Zn  Zn2  1  0.91693738  0.37494525  0.49881237  1.0
  Zn  Zn3  1  0.08306262  0.62505475  0.99881237  1.0
  Sn  Sn4  1  0.58840042  0.37506264  0.99927460  1.0
  Sn  Sn5  1  0.41159958  0.62493736  0.49927460  1.0
  Sn  Sn6  1  0.91159958  0.87506264  0.49927460  1.0
  Sn  Sn7  1  0.08840042  0.12493736  0.99927460  1.0
  N  N8  1  0.58239595  0.37436694  0.37835473  1.0
  N  N9  1  0.41760405  0.62563306  0.87835473  1.0
  N  N10  1  0.91760405  0.87436694  0.87835473  1.0
  N  N11  1  0.08239595  0.12563306  0.37835473  1.0
  N  N12  1  0.57971582  0.87578583  0.37355931  1.0
  N  N13  1  0.42028418  0.12421417  0.87355931  1.0
  N  N14  1  0.92028418  0.37578583  0.87355931  1.0
  N  N15  1  0.07971582  0.62421417  0.37355931  1.0
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