Sr3N2

Elasticity Data ELA

MP-ID: mp-986716 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Sr3N2

MP-ID

mp-986716

Elements

Sites

Density

4.1002

g/cm³

Volume

942.40

Å³

Cell a

10.6976

Cell b

10.6976

Cell c

10.6976

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
14.34	6.1763	1.1	(1,1,-1)
17.59	5.0429	12.2	(1,1,0)
24.97	3.5659	3.7	(1,1,1)
27.01	3.3013	86.9	(2,1,0)
28.91	3.0881	100.0	(2,2,-2)
30.71	2.9115	4.8	(3,0,0)
34.04	2.6336	67.2	(2,1,1)
37.11	2.4225	7.3	(3,1,0)
39.98	2.2553	7.8	(3,2,-1)
41.35	2.1836	84.3	(4,0,0)
45.25	2.0038	4.8	(3,2,0)
46.50	1.9531	1.1	(4,2,-2)
47.72	1.9060	9.8	(4,1,0)
50.08	1.8213	7.3	(4,2,-1)
51.24	1.7829	15.7	(2,2,2)
52.37	1.7469	4.4	(3,2,1)
54.60	1.6810	49.6	(4,1,1)
55.68	1.6507	1.0	(4,2,0)
58.87	1.5688	38.1	(4,3,-1)
59.90	1.5441	7.5	(4,4,-4)
60.93	1.5205	4.4	(3,2,2)
63.95	1.4558	1.3	(6,0,0)
64.94	1.4360	1.1	(4,3,0)
66.90	1.3986	8.7	(5,2,0)

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Energy Properties

Formation Energy/atom

-0.63965

eV/atom

Energy/atom

-13.37855

eV/atom

Energy above Hull

0.0311

eV/atom

Uncorrected Energy

-4.8545

eV/atom

Volume/atom

23.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.348

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0214

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

50.639

GPa

G_VRH

22.587

GPa

Young's Modulus E

58.990

GPa

Poisson Ratio ν

0.306

Pugh Ratio K/G

2.242

Vickers Hardness Est.

1.817

GPa

Ductility

Brittle

Anisotropy

0.046

Lame λ

35.581

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0460

Homogeneous Poisson ν

0.3060

Debye Temperature

594.2

Sound Velocity

2,623.6

m/s

Homogeneity

0.3060

Related Tasks

Related computation task IDs (3)

aaacehjg aaaczaiq aaadrvwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-986716

Reference Citation

The crystal structure and related material properties of Sr3N2 were obtained from the Materials Project database (MP-ID: mp-986716, 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_Sr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.69757360
_cell_length_b   10.69757360
_cell_length_c   10.69757360
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3N2
_chemical_formula_sum   'Sr24 N16'
_cell_volume   942.39713941
_cell_formula_units_Z   8
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  0.53991100  0.26694200  0.99491200  1.0
  Sr  Sr1  1  0.45500100  0.49491200  0.22797000  1.0
  Sr  Sr2  1  0.76694200  0.22703100  0.27203000  1.0
  Sr  Sr3  1  0.22703100  0.27203000  0.76694200  1.0
  Sr  Sr4  1  0.54499900  0.50508800  0.77203000  1.0
  Sr  Sr5  1  0.73305800  0.00508800  0.46008900  1.0
  Sr  Sr6  1  0.03991100  0.04499900  0.27296900  1.0
  Sr  Sr7  1  0.04499900  0.27296900  0.03991100  1.0
  Sr  Sr8  1  0.99491200  0.53991100  0.26694200  1.0
  Sr  Sr9  1  0.95500100  0.72703100  0.96008900  1.0
  Sr  Sr10  1  0.49491200  0.22797000  0.45500100  1.0
  Sr  Sr11  1  0.50508800  0.77203000  0.54499900  1.0
  Sr  Sr12  1  0.77203000  0.54499900  0.50508800  1.0
  Sr  Sr13  1  0.77296900  0.72797000  0.23305800  1.0
  Sr  Sr14  1  0.23305800  0.77296900  0.72797000  1.0
  Sr  Sr15  1  0.46008900  0.73305800  0.00508800  1.0
  Sr  Sr16  1  0.22797000  0.45500100  0.49491200  1.0
  Sr  Sr17  1  0.27203000  0.76694200  0.22703100  1.0
  Sr  Sr18  1  0.72703100  0.96008900  0.95500100  1.0
  Sr  Sr19  1  0.96008900  0.95500100  0.72703100  1.0
  Sr  Sr20  1  0.26694200  0.99491200  0.53991100  1.0
  Sr  Sr21  1  0.27296900  0.03991100  0.04499900  1.0
  Sr  Sr22  1  0.72797000  0.23305800  0.77296900  1.0
  Sr  Sr23  1  0.00508800  0.46008900  0.73305800  1.0
  N  N24  1  0.75000000  0.95556500  0.20556500  1.0
  N  N25  1  0.45556500  0.70556500  0.75000000  1.0
  N  N26  1  0.79443500  0.25000000  0.04443500  1.0
  N  N27  1  0.20556500  0.75000000  0.95556500  1.0
  N  N28  1  0.25000000  0.54443500  0.29443500  1.0
  N  N29  1  0.25000000  0.04443500  0.79443500  1.0
  N  N30  1  0.75000000  0.45556500  0.70556500  1.0
  N  N31  1  0.29443500  0.25000000  0.54443500  1.0
  N  N32  1  0.95556500  0.20556500  0.75000000  1.0
  N  N33  1  0.70556500  0.75000000  0.45556500  1.0
  N  N34  1  0.50000000  0.50000000  0.00000000  1.0
  N  N35  1  0.50000000  0.00000000  0.50000000  1.0
  N  N36  1  0.54443500  0.29443500  0.25000000  1.0
  N  N37  1  0.04443500  0.79443500  0.25000000  1.0
  N  N38  1  0.00000000  0.00000000  0.00000000  1.0
  N  N39  1  0.00000000  0.50000000  0.50000000  1.0

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