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Sr3B3N5

Elasticity Data ELA

MP-ID: mp-1029490 · Space group: P-1 (#2)

Basic Information

Formula
Sr3B3N5
MP-ID
mp-1029490
Elements
3
Sites
22
Density
3.7662
g/cm³
Volume
322.15
ų
Cell a
6.3793
Å
Cell b
6.9305
Å
Cell c
7.5454
Å
α Angle
78.51
°
β Angle
80.24
°
γ Angle
87.39
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
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
12.13 7.2941 8.2 (0,0,1)
13.04 6.7910 3.1 (0,1,0)
14.09 6.2865 3.3 (1,0,0)
16.01 5.5364 2.8 (0,1,1)
17.04 5.2023 5.9 (1,0,1)
19.12 4.6417 3.1 (1,1,0)
19.52 4.5485 30.6 (0,1,-1)
19.89 4.4630 5.3 (1,1,1)
20.10 4.4173 42.8 (1,0,-1)
23.03 3.8616 4.4 (1,-1,1)
24.41 3.6470 14.2 (0,0,2)
25.22 3.5308 13.1 (1,1,-1)
25.37 3.5103 88.0 (0,1,2)
26.16 3.4063 100.0 (1,0,2)
26.72 3.3367 88.2 (0,2,1)
26.98 3.3043 5.8 (1,1,2)
28.39 3.1433 17.6 (2,0,0)
29.03 3.0757 91.6 (2,0,1)
29.19 3.0596 11.0 (1,2,1)
29.75 3.0030 86.1 (1,2,0)
30.06 2.9724 4.5 (1,-2,0)
30.28 2.9516 48.1 (1,0,-2)
30.77 2.9063 4.1 (2,1,1)
31.14 2.8720 1.1 (0,2,-1)
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Energy Properties

Formation Energy/atom
-1.21035
eV/atom
Energy/atom
-11.49397
eV/atom
Energy above Hull
0.1066
eV/atom
Uncorrected Energy
-7.0949
eV/atom
Volume/atom
14.64
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.244
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
69.598
GPa
GVRH
26.776
GPa
Young's Modulus E
71.198
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.599
Vickers Hardness Est.
1.476
GPa
Ductility
Brittle
Anisotropy
1.079
Lame λ
51.747
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.727

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0790
Homogeneous Poisson ν
0.3300
Debye Temperature
555.6
K
Sound Velocity
2,989.7
m/s
Homogeneity
0.3300

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029490
Reference Citation

The crystal structure and related material properties of Sr3B3N5 were obtained from the Materials Project database (MP-ID: mp-1029490, 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_Sr3B3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37933500
_cell_length_b   6.93051986
_cell_length_c   7.54538749
_cell_angle_alpha   78.50615705
_cell_angle_beta   80.23856306
_cell_angle_gamma   87.38702440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3B3N5
_chemical_formula_sum   'Sr6 B6 N10'
_cell_volume   322.15060264
_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  0.27307000  0.04800700  0.37989200  1.0
  Sr  Sr1  1  0.72693000  0.95199300  0.62010800  1.0
  Sr  Sr2  1  0.88553700  0.71279800  0.13739400  1.0
  Sr  Sr3  1  0.11446300  0.28720200  0.86260600  1.0
  Sr  Sr4  1  0.66301000  0.44302200  0.70315800  1.0
  Sr  Sr5  1  0.33699000  0.55697800  0.29684200  1.0
  B  B6  1  0.41062000  0.90329500  0.97895800  1.0
  B  B7  1  0.58938000  0.09670500  0.02104200  1.0
  B  B8  1  0.91450500  0.30296000  0.40985000  1.0
  B  B9  1  0.08549500  0.69704000  0.59015000  1.0
  B  B10  1  0.79829100  0.28893300  0.19775800  1.0
  B  B11  1  0.20170900  0.71106700  0.80224200  1.0
  N  N12  1  0.02690600  0.32450500  0.21301400  1.0
  N  N13  1  0.97309400  0.67549500  0.78698600  1.0
  N  N14  1  0.67771900  0.32076600  0.37754800  1.0
  N  N15  1  0.32228100  0.67923400  0.62245200  1.0
  N  N16  1  0.52778400  0.89747200  0.13706100  1.0
  N  N17  1  0.47221600  0.10252800  0.86293900  1.0
  N  N18  1  0.00708700  0.76081900  0.42396400  1.0
  N  N19  1  0.99291300  0.23918100  0.57603600  1.0
  N  N20  1  0.72464900  0.24415100  0.04208800  1.0
  N  N21  1  0.27535100  0.75584900  0.95791200  1.0
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