Sr5(SiN3)2

Elasticity Data ELA

MP-ID: mp-1029868 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sr5(SiN3)2

MP-ID

mp-1029868

Elements

Sites

Density

4.4301

g/cm³

Volume

433.54

Å³

Cell a

6.0216

Cell b

6.0216

Cell c

13.3889

α Angle

81.36

β Angle

81.36

γ Angle

65.17

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.44	6.5871	1.1	(0,0,2)
16.30	5.4391	1.7	(1,0,0)
17.02	5.2092	4.0	(1,0,1)
17.77	4.9924	11.5	(1,1,0)
20.31	4.3719	13.0	(1,1,2)
22.18	4.0073	2.3	(1,0,-2)
24.79	3.5916	28.9	(1,0,3)
27.07	3.2935	68.6	(0,0,4)
27.31	3.2652	8.7	(1,0,-3)
28.34	3.1490	44.2	(1,-1,1)
29.86	2.9925	4.3	(2,1,1)
30.18	2.9611	43.4	(2,1,0)
30.33	2.9470	22.3	(1,0,4)
30.73	2.9095	81.3	(1,-1,2)
31.09	2.8769	36.1	(2,1,2)
32.01	2.7957	100.0	(2,1,-1)
32.94	2.7196	20.2	(2,0,0)
33.14	2.7033	3.5	(1,0,-4)
33.71	2.6585	93.6	(2,1,3)
34.31	2.6136	8.8	(2,0,-1)
34.38	2.6087	52.3	(1,-1,3)
34.43	2.6046	2.9	(2,0,2)
35.14	2.5535	27.4	(2,1,-2)
35.22	2.5482	47.6	(1,1,-4)

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Energy Properties

Formation Energy/atom

-1.20473

eV/atom

Energy/atom

-12.59307

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5931

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

2.2235

Electronic Properties

Metallic

Non-metal

Band Gap

1.406

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

81.348

GPa

G_VRH

38.641

GPa

Young's Modulus E

100.077

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.105

Vickers Hardness Est.

4.099

GPa

Ductility

Brittle

Anisotropy

0.802

Lame λ

55.587

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.615

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8020

Homogeneous Poisson ν

0.2950

Debye Temperature

615.9

Sound Velocity

3,296.7

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (4)

aaacgpnl aaaclrey aaafacxc aaagazaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029868

Reference Citation

The crystal structure and related material properties of Sr5(SiN3)2 were obtained from the Materials Project database (MP-ID: mp-1029868, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Sr5(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02160698
_cell_length_b   6.02160698
_cell_length_c   13.38892990
_cell_angle_alpha   81.35501802
_cell_angle_beta   81.35501802
_cell_angle_gamma   65.17102596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr5(SiN3)2
_chemical_formula_sum   'Sr10 Si4 N12'
_cell_volume   433.53654800
_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  0.61373497  0.38626503  0.75000000  1.0
  Sr  Sr1  1  0.38626503  0.61373497  0.25000000  1.0
  Sr  Sr2  1  0.20533739  0.67638047  0.99523637  1.0
  Sr  Sr3  1  0.32361953  0.79466261  0.50476363  1.0
  Sr  Sr4  1  0.79466261  0.32361953  0.00476363  1.0
  Sr  Sr5  1  0.67638047  0.20533739  0.49523637  1.0
  Sr  Sr6  1  0.92128894  0.76839910  0.71443953  1.0
  Sr  Sr7  1  0.23160090  0.07871106  0.78556047  1.0
  Sr  Sr8  1  0.07871106  0.23160090  0.28556047  1.0
  Sr  Sr9  1  0.76839910  0.92128894  0.21443953  1.0
  Si  Si10  1  0.08931908  0.36002478  0.57415658  1.0
  Si  Si11  1  0.63997522  0.91068092  0.92584342  1.0
  Si  Si12  1  0.91068092  0.63997522  0.42584342  1.0
  Si  Si13  1  0.36002478  0.08931908  0.07415658  1.0
  N  N14  1  0.29167869  0.40311311  0.64367570  1.0
  N  N15  1  0.59688689  0.70832131  0.85632430  1.0
  N  N16  1  0.70832131  0.59688689  0.35632430  1.0
  N  N17  1  0.40311311  0.29167869  0.14367570  1.0
  N  N18  1  0.80553707  0.63841818  0.55825339  1.0
  N  N19  1  0.36158182  0.19446293  0.94174661  1.0
  N  N20  1  0.19446293  0.36158182  0.44174661  1.0
  N  N21  1  0.63841818  0.80553707  0.05825339  1.0
  N  N22  1  0.01392337  0.11696211  0.62539127  1.0
  N  N23  1  0.88303789  0.98607663  0.87460873  1.0
  N  N24  1  0.98607663  0.88303789  0.37460873  1.0
  N  N25  1  0.11696211  0.01392337  0.12539127  1.0

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