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SrTiN2

Elasticity Data ELA

MP-ID: mp-9517 · Space group: P4/nmm (#129)

Basic Information

Formula
SrTiN2
MP-ID
mp-9517
Elements
3
Sites
8
Density
4.6596
g/cm³
Volume
116.53
ų
Cell a
3.8876
Å
Cell b
3.8876
Å
Cell c
7.7104
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.66 3.4714 20.7 (1,0,1)
32.57 2.7490 77.2 (1,1,0)
32.71 2.7374 100.0 (1,0,2)
34.64 2.5893 4.7 (1,1,1)
34.91 2.5701 21.7 (0,0,3)
40.29 2.2382 6.7 (1,1,2)
42.15 2.1440 5.3 (1,0,3)
46.73 1.9438 37.5 (2,0,0)
47.15 1.9276 3.7 (0,0,4)
48.49 1.8774 19.3 (1,1,3)
53.03 1.7270 1.0 (1,0,4)
54.07 1.6960 6.8 (2,1,1)
58.21 1.5849 37.4 (2,1,2)
58.48 1.5783 13.0 (1,1,4)
59.64 1.5504 16.1 (2,0,3)
59.99 1.5421 1.7 (0,0,5)
64.73 1.4401 2.6 (2,1,3)
65.07 1.4334 9.6 (1,0,5)
68.23 1.3745 11.0 (2,2,0)
68.56 1.3687 4.8 (2,0,4)
69.95 1.3449 6.9 (1,1,5)
73.33 1.2910 1.1 (2,1,4)
74.21 1.2780 1.5 (3,0,1)
77.67 1.2294 11.5 (3,1,0)
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Energy Properties

Formation Energy/atom
-1.60853
eV/atom
Energy/atom
-13.19376
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1938
eV/atom
Volume/atom
14.57
ų
c/a Ratio
1.9833

Electronic Properties

Metallic
Non-metal
Band Gap
0.793
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
121.679
GPa
GVRH
54.446
GPa
Young's Modulus E
142.138
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.235
Vickers Hardness Est.
5.090
GPa
Ductility
Brittle
Anisotropy
1.999
Lame λ
85.382
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
1.9990
Homogeneous Poisson ν
0.3050
Debye Temperature
601.4
K
Sound Velocity
3,820.7
m/s
Homogeneity
0.3050

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9517
Reference Citation

The crystal structure and related material properties of SrTiN2 were obtained from the Materials Project database (MP-ID: mp-9517, 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_SrTiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88763110
_cell_length_b   3.88763110
_cell_length_c   7.71043072
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiN2
_chemical_formula_sum   'Sr2 Ti2 N4'
_cell_volume   116.53294840
_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
  Sr  Sr0  1  0.75000000  0.75000000  0.16174631  1.0
  Sr  Sr1  1  0.25000000  0.25000000  0.83825369  1.0
  Ti  Ti2  1  0.25000000  0.25000000  0.41339447  1.0
  Ti  Ti3  1  0.75000000  0.75000000  0.58660553  1.0
  N  N4  1  0.75000000  0.75000000  0.82419646  1.0
  N  N5  1  0.25000000  0.25000000  0.17580354  1.0
  N  N6  1  0.75000000  0.25000000  0.50000000  1.0
  N  N7  1  0.25000000  0.75000000  0.50000000  1.0
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