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SrCN2

Elasticity Data ELA

MP-ID: mp-12317 · Space group: R-3m (#166)

Basic Information

Formula
SrCN2
MP-ID
mp-12317
Elements
3
Sites
4
Density
3.0698
g/cm³
Volume
69.05
ų
Cell a
5.5354
Å
Cell b
5.5354
Å
Cell c
5.5354
Å
α Angle
42.13
°
β Angle
42.13
°
γ Angle
42.13
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
17.61 5.0363 44.5 (1,1,1)
26.53 3.3595 7.8 (1,0,0)
26.53 3.3595 15.5 (0,1,0)
28.47 3.1350 100.0 (1,1,0)
35.26 2.5456 21.3 (2,1,1)
35.26 2.5456 10.7 (1,2,1)
35.65 2.5181 7.2 (2,2,2)
39.67 2.2719 10.2 (2,1,2)
39.67 2.2719 20.5 (2,2,1)
45.60 1.9894 10.2 (1,-1,0)
45.60 1.9894 20.3 (1,0,-1)
49.25 1.8503 3.4 (2,0,1)
49.25 1.8503 16.8 (2,1,0)
49.85 1.8292 15.8 (3,2,2)
53.53 1.7118 3.1 (1,-1,1)
53.53 1.7118 1.5 (1,1,-1)
54.64 1.6797 9.3 (2,0,0)
54.64 1.6797 4.7 (0,0,2)
54.67 1.6788 2.7 (3,3,3)
55.48 1.6561 2.7 (3,2,3)
55.48 1.6561 5.4 (3,3,2)
58.92 1.5675 4.8 (2,0,2)
58.92 1.5675 2.4 (2,2,0)
59.19 1.5610 7.1 (3,1,2)
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Energy Properties

Formation Energy/atom
-0.99151
eV/atom
Energy/atom
-11.82911
eV/atom
Energy above Hull
0.0005
eV/atom
Uncorrected Energy
-11.8291
eV/atom
Volume/atom
17.26
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.206
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
56.929
GPa
GVRH
13.863
GPa
Young's Modulus E
38.467
GPa
Poisson Ratio ν
0.387
Pugh Ratio K/G
4.107
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
5.240
Lame λ
47.687
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
0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.2400
Homogeneous Poisson ν
0.3870
Debye Temperature
407.1
K
Sound Velocity
2,401.4
m/s
Homogeneity
0.3870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12317
Reference Citation

The crystal structure and related material properties of SrCN2 were obtained from the Materials Project database (MP-ID: mp-12317, 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_SrCN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53540926
_cell_length_b   5.53540897
_cell_length_c   5.53540918
_cell_angle_alpha   42.12565129
_cell_angle_beta   42.12565029
_cell_angle_gamma   42.12565798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCN2
_chemical_formula_sum   'Sr1 C1 N2'
_cell_volume   69.04523105
_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  0.50000000  0.50000000  0.50000000  1.0
  C  C1  1  0.00000000  -0.00000000  -0.00000000  1.0
  N  N2  1  0.08155987  0.08155987  0.08155987  1.0
  N  N3  1  0.91844013  0.91844013  0.91844013  1.0
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