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SrN6

Elasticity Data ELA

MP-ID: mp-2131 · Space group: Fddd (#70)

Basic Information

Formula
SrN6
MP-ID
mp-2131
Elements
2
Sites
14
Density
2.7268
g/cm³
Volume
209.07
ų
Cell a
6.1317
Å
Cell b
6.5631
Å
Cell c
6.6275
Å
α Angle
77.52
°
β Angle
62.45
°
γ Angle
62.15
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
18.02 4.9229 57.7 (1,1,1)
21.52 4.1288 100.0 (0,1,1)
28.10 3.1751 45.1 (1,1,2)
28.10 3.1751 45.1 (1,0,-1)
28.31 3.1520 5.4 (1,2,1)
30.82 2.9015 31.9 (0,2,0)
32.95 2.7181 33.2 (2,1,2)
33.05 2.7108 48.2 (2,2,1)
35.76 2.5111 71.0 (1,2,2)
36.50 2.4614 4.7 (2,2,2)
36.50 2.4614 4.7 (2,2,0)
41.89 2.1564 14.8 (1,1,3)
41.89 2.1564 14.8 (1,0,-2)
42.34 2.1347 23.6 (1,3,1)
43.86 2.0644 8.9 (0,2,2)
45.53 1.9923 9.0 (2,2,3)
45.53 1.9923 9.0 (2,0,-1)
45.73 1.9840 15.3 (3,2,2)
45.74 1.9836 26.4 (2,3,2)
47.64 1.9089 27.7 (1,2,3)
47.91 1.8988 3.8 (1,3,2)
47.91 1.8988 3.8 (1,-2,-1)
49.09 1.8557 10.2 (0,1,3)
49.62 1.8373 10.2 (0,3,1)
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Energy Properties

Formation Energy/atom
-0.25793
eV/atom
Energy/atom
-10.24624
eV/atom
Energy above Hull
0.0092
eV/atom
Uncorrected Energy
-10.2462
eV/atom
Volume/atom
14.93
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.668
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
39.156
GPa
GVRH
20.283
GPa
Young's Modulus E
51.889
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.930
Vickers Hardness Est.
2.389
GPa
Ductility
Brittle
Anisotropy
0.657
Lame λ
25.634
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.857
Element Family
Metalloid-Nonmetal
Solute Fraction
0.143
Interstitial Fraction
0.857

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6570
Homogeneous Poisson ν
0.2790
Debye Temperature
465.9
K
Sound Velocity
3,038.4
m/s
Homogeneity
0.2790

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2131
Reference Citation

The crystal structure and related material properties of SrN6 were obtained from the Materials Project database (MP-ID: mp-2131, 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_SrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13165966
_cell_length_b   6.56304535
_cell_length_c   6.62749040
_cell_angle_alpha   77.52031077
_cell_angle_beta   62.44544176
_cell_angle_gamma   62.15150045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrN6
_chemical_formula_sum   'Sr2 N12'
_cell_volume   209.06894180
_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  0.62500000  0.75000000  0.75000000  1.0
  Sr  Sr1  1  0.37500000  0.25000000  0.25000000  1.0
  N  N2  1  0.83096039  0.38218768  0.49697303  1.0
  N  N3  1  0.21011910  0.11781232  0.00302697  1.0
  N  N4  1  0.99992512  0.25000000  0.00014976  1.0
  N  N5  1  0.75007488  0.25000000  0.49985024  1.0
  N  N6  1  0.00007488  0.75000000  0.99985024  1.0
  N  N7  1  0.24992512  0.75000000  0.50014976  1.0
  N  N8  1  0.32793242  0.88218768  0.50302697  1.0
  N  N9  1  0.21314607  0.61781232  0.99697303  1.0
  N  N10  1  0.78988090  0.88218768  0.99697303  1.0
  N  N11  1  0.16903961  0.61781232  0.50302697  1.0
  N  N12  1  0.67206758  0.11781232  0.49697303  1.0
  N  N13  1  0.78685393  0.38218768  0.00302697  1.0
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