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Sr2NbN3

Elasticity Data ELA

MP-ID: mp-17701 · Space group: C2/c (#15)

Basic Information

Formula
Sr2NbN3
MP-ID
mp-17701
Elements
3
Sites
24
Density
4.7964
g/cm³
Volume
429.53
ų
Cell a
6.3932
Å
Cell b
6.3932
Å
Cell c
12.6111
Å
α Angle
88.73
°
β Angle
88.73
°
γ Angle
123.47
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
14.06 6.2987 2.0 (0,0,0,2)
15.74 5.6308 12.7 (1,-1,0,0)
21.16 4.1979 5.4 (1,-1,0,2)
21.39 4.1533 5.4 (1,0,-1,2)
26.48 3.3662 25.1 (1,0,-1,3)
26.48 3.3662 12.2 (1,-1,0,3)
27.58 3.2341 8.8 (1,0,-1,-3)
28.34 3.1493 38.8 (0,0,0,4)
28.70 3.1103 22.4 (2,-1,-1,1)
29.05 3.0740 20.7 (2,-1,-1,-1)
29.54 3.0244 100.0 (1,1,-2,0)
31.12 2.8742 71.8 (2,-1,-1,2)
31.76 2.8177 78.6 (2,-1,-1,-2)
32.23 2.7775 5.1 (1,1,-2,2)
32.42 2.7615 26.1 (1,0,-1,4)
32.58 2.7486 1.5 (1,-1,0,4)
32.59 2.7476 15.6 (2,-2,0,1)
33.46 2.6780 2.2 (1,1,-2,-2)
33.64 2.6644 1.0 (2,0,-2,0)
33.65 2.6637 30.7 (1,0,-1,-4)
34.90 2.5706 1.7 (2,-1,-1,3)
34.91 2.5703 21.1 (2,-2,0,2)
35.77 2.5103 9.0 (2,-1,-1,-3)
38.50 2.3384 6.0 (2,-2,0,3)
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Energy Properties

Formation Energy/atom
-1.22107
eV/atom
Energy/atom
-7.63790
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9832
eV/atom
Volume/atom
17.90
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.286
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
70.857
GPa
GVRH
38.942
GPa
Young's Modulus E
98.738
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.820
Vickers Hardness Est.
5.458
GPa
Ductility
Brittle
Anisotropy
0.336
Lame λ
44.896
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
0.3360
Homogeneous Poisson ν
0.2680
Debye Temperature
476.0
K
Sound Velocity
3,170.0
m/s
Homogeneity
0.2680

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-17701
Reference Citation

The crystal structure and related material properties of Sr2NbN3 were obtained from the Materials Project database (MP-ID: mp-17701, 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_Sr2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39319268
_cell_length_b   6.39319268
_cell_length_c   12.61111035
_cell_angle_alpha   88.73249036
_cell_angle_beta   88.73249036
_cell_angle_gamma   123.46605507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NbN3
_chemical_formula_sum   'Sr8 Nb4 N12'
_cell_volume   429.52794487
_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
  Sr  Sr0  1  0.61297822  0.84420239  0.57738881  1.0
  Sr  Sr1  1  0.05829048  0.46212722  0.35805015  1.0
  Sr  Sr2  1  0.46212722  0.05829048  0.85805015  1.0
  Sr  Sr3  1  0.94170952  0.53787278  0.64194985  1.0
  Sr  Sr4  1  0.38702178  0.15579761  0.42261119  1.0
  Sr  Sr5  1  0.84420239  0.61297822  0.07738881  1.0
  Sr  Sr6  1  0.15579761  0.38702178  0.92261119  1.0
  Sr  Sr7  1  0.53787278  0.94170952  0.14194985  1.0
  Nb  Nb8  1  0.23104534  0.23378468  0.16325438  1.0
  Nb  Nb9  1  0.76621532  0.76895466  0.33674562  1.0
  Nb  Nb10  1  0.76895466  0.76621532  0.83674562  1.0
  Nb  Nb11  1  0.23378468  0.23104534  0.66325438  1.0
  N  N12  1  0.49547506  0.50452494  0.25000000  1.0
  N  N13  1  0.50452494  0.49547506  0.75000000  1.0
  N  N14  1  0.09029403  0.90970597  0.25000000  1.0
  N  N15  1  0.90970597  0.09029403  0.75000000  1.0
  N  N16  1  0.67501289  -0.00017292  0.37590571  1.0
  N  N17  1  0.00017292  0.32498711  0.12409429  1.0
  N  N18  1  0.32498711  0.00017292  0.62409429  1.0
  N  N19  1  -0.00017292  0.67501289  0.87590571  1.0
  N  N20  1  0.38616775  0.19943805  0.04002969  1.0
  N  N21  1  0.19943805  0.38616775  0.54002969  1.0
  N  N22  1  0.61383225  0.80056195  0.95997031  1.0
  N  N23  1  0.80056195  0.61383225  0.45997031  1.0
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