Navigation

HEAS Data Platform · Materials Science Database

Zr2SN2

Elasticity Data ELA

MP-ID: mp-11583 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2SN2
MP-ID
mp-11583
Elements
3
Sites
10
Density
5.5175
g/cm³
Volume
145.98
ų
Cell a
3.6194
Å
Cell b
3.6194
Å
Cell c
12.8677
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.76 6.4339 14.6 (0,0,0,2)
27.73 3.2169 31.2 (0,0,0,4)
28.48 3.1345 9.9 (1,-1,0,0)
28.48 3.1345 19.8 (1,0,-1,0)
29.33 3.0454 50.4 (1,0,-1,1)
29.33 3.0454 25.2 (0,1,-1,1)
31.76 2.8179 13.0 (1,-1,0,2)
31.76 2.8179 26.0 (1,0,-1,2)
35.47 2.5307 100.0 (1,0,-1,3)
40.17 2.2450 17.8 (1,-1,0,4)
40.17 2.2450 35.6 (1,0,-1,4)
42.14 2.1446 23.1 (0,0,0,6)
45.61 1.9890 1.7 (1,0,-1,5)
50.43 1.8097 41.6 (2,-1,-1,0)
50.43 1.8097 20.8 (1,1,-2,0)
51.64 1.7700 4.8 (1,0,-1,6)
52.53 1.7421 1.7 (2,-1,-1,2)
57.28 1.6085 1.8 (0,0,0,8)
58.18 1.5857 11.9 (1,-1,0,7)
58.18 1.5857 23.8 (1,0,-1,7)
58.52 1.5773 14.9 (2,-1,-1,4)
58.52 1.5773 7.5 (1,1,-2,4)
58.93 1.5672 1.2 (2,-2,0,0)
58.93 1.5672 2.4 (2,0,-2,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.88868
eV/atom
Energy/atom
-9.47055
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.3690
eV/atom
Volume/atom
14.60
ų
c/a Ratio
3.5552

Electronic Properties

Metallic
Non-metal
Band Gap
0.560
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
159.854
GPa
GVRH
68.795
GPa
Young's Modulus E
180.493
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.324
Vickers Hardness Est.
5.863
GPa
Ductility
Brittle
Anisotropy
0.126
Lame λ
113.991
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1260
Homogeneous Poisson ν
0.3120
Debye Temperature
481.1
K
Sound Velocity
3,950.1
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11583
Reference Citation

The crystal structure and related material properties of Zr2SN2 were obtained from the Materials Project database (MP-ID: mp-11583, 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_Zr2SN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61937849
_cell_length_b   3.61937823
_cell_length_c   12.86769356
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001158
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SN2
_chemical_formula_sum   'Zr4 S2 N4'
_cell_volume   145.98198411
_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
  Zr  Zr0  1  0.33333300  0.66666700  0.60222188  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.10222188  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.39777812  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.89777812  1.0
  S  S4  1  -0.00000000  0.00000000  0.25000000  1.0
  S  S5  1  -0.00000000  0.00000000  0.75000000  1.0
  N  N6  1  0.66666700  0.33333300  0.56776941  1.0
  N  N7  1  0.33333300  0.66666700  0.06776941  1.0
  N  N8  1  0.33333300  0.66666700  0.43223059  1.0
  N  N9  1  0.66666700  0.33333300  0.93223059  1.0
Get direct link