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Sr2ZnN2

Elasticity Data ELA

MP-ID: mp-9306 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2ZnN2
MP-ID
mp-9306
Elements
3
Sites
5
Density
4.6781
g/cm³
Volume
95.36
ų
Cell a
3.8592
Å
Cell b
3.8592
Å
Cell c
6.9605
Å
α Angle
106.09
°
β Angle
106.09
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
27.87 3.2016 5.3 (0,0,2)
31.24 2.8628 72.9 (1,0,-2)
31.24 2.8628 72.9 (1,0,1)
32.82 2.7288 100.0 (1,1,-1)
42.35 2.1344 20.9 (0,0,3)
43.58 2.0768 5.6 (1,1,-3)
47.10 1.9296 34.7 (2,0,-1)
54.59 1.6812 9.6 (1,1,-4)
54.59 1.6812 28.8 (1,-1,3)
55.61 1.6526 1.3 (2,0,-3)
55.61 1.6526 1.3 (2,0,1)
57.61 1.6001 13.0 (2,1,-3)
57.61 1.6001 39.0 (2,-1,-2)
65.18 1.4314 5.5 (2,0,-4)
65.18 1.4314 5.5 (0,2,-4)
65.18 1.4314 11.0 (2,0,2)
68.81 1.3644 5.3 (2,2,-2)
68.81 1.3644 5.3 (2,-2,0)
70.54 1.3351 3.4 (1,0,-5)
70.54 1.3351 10.3 (0,1,-5)
77.50 1.2317 2.8 (3,0,-3)
77.50 1.2317 8.3 (0,3,-3)
78.35 1.2204 3.6 (3,1,-2)
78.35 1.2204 10.9 (3,-1,-1)
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Energy Properties

Formation Energy/atom
-0.72175
eV/atom
Energy/atom
-12.21363
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2136
eV/atom
Volume/atom
19.07
ų
c/a Ratio
1.8036

Electronic Properties

Metallic
Non-metal
Band Gap
0.738
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
67.594
GPa
GVRH
35.522
GPa
Young's Modulus E
90.681
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.903
Vickers Hardness Est.
4.606
GPa
Ductility
Brittle
Anisotropy
0.781
Lame λ
43.913
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7810
Homogeneous Poisson ν
0.2760
Debye Temperature
486.2
K
Sound Velocity
3,068.9
m/s
Homogeneity
0.2760

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9306
Reference Citation

The crystal structure and related material properties of Sr2ZnN2 were obtained from the Materials Project database (MP-ID: mp-9306, 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_Sr2ZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85915524
_cell_length_b   3.85915506
_cell_length_c   6.96049765
_cell_angle_alpha   106.09426394
_cell_angle_beta   106.09426575
_cell_angle_gamma   89.99999759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZnN2
_chemical_formula_sum   'Sr2 Zn1 N2'
_cell_volume   95.36453541
_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
  Sr  Sr0  1  0.65834194  0.65834194  0.31668388  1.0
  Sr  Sr1  1  0.34165806  0.34165806  0.68331612  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.85725385  0.85725385  0.71450770  1.0
  N  N4  1  0.14274615  0.14274615  0.28549230  1.0
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