SrZrN2

Elasticity Data ELA

MP-ID: mp-9382 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SrZrN2

MP-ID

mp-9382

Elements

Sites

Density

5.8743

g/cm³

Volume

58.47

Å³

Cell a

6.2346

Cell b

6.2346

Cell c

6.2346

α Angle

31.42

β Angle

31.42

γ Angle

31.42

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
14.96	5.9220	2.4	(1,1,1)
30.18	2.9610	41.9	(2,2,2)
32.23	2.7776	100.0	(1,1,0)
36.80	2.4424	41.3	(1,1,2)
36.80	2.4424	82.5	(2,1,1)
51.69	1.7686	41.7	(3,3,2)
54.34	1.6883	25.6	(1,0,-1)
54.34	1.6883	12.8	(1,-1,0)
61.03	1.5183	6.3	(3,3,4)
61.03	1.5183	12.6	(4,3,3)
62.76	1.4805	7.0	(4,4,4)
63.42	1.4667	5.2	(2,1,3)
63.42	1.4667	5.2	(1,2,3)
63.42	1.4667	15.6	(3,1,2)
63.42	1.4667	5.2	(3,2,1)
64.60	1.4427	9.5	(0,2,0)
64.60	1.4427	4.7	(2,0,0)
67.43	1.3888	6.3	(2,0,2)
67.43	1.3888	12.7	(2,2,0)
78.29	1.2212	3.9	(2,2,4)
78.29	1.2212	3.9	(2,4,2)
78.29	1.2212	3.9	(4,2,2)
82.94	1.1641	5.8	(5,4,5)
82.94	1.1641	2.9	(5,5,4)

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Energy Properties

Formation Energy/atom

-1.58291

eV/atom

Energy/atom

-15.62115

eV/atom

Energy above Hull

0.0073

eV/atom

Uncorrected Energy

-15.6212

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.233

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

148.786

GPa

G_VRH

101.048

GPa

Young's Modulus E

247.185

GPa

Poisson Ratio ν

0.223

Pugh Ratio K/G

1.472

Vickers Hardness Est.

15.927

GPa

Ductility

Ductile

Anisotropy

0.208

Lame λ

81.421

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

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2080

Homogeneous Poisson ν

0.2230

Debye Temperature

671.4

Sound Velocity

4,590.4

m/s

Homogeneity

0.2230

Related Tasks

Related computation task IDs (6)

aaacmzby aaadmoib aaaeksey aaaeuqqt aaafawjf aaafjigk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9382

Reference Citation

The crystal structure and related material properties of SrZrN2 were obtained from the Materials Project database (MP-ID: mp-9382, 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_SrZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23458327
_cell_length_b   6.23458358
_cell_length_c   6.23458433
_cell_angle_alpha   31.42354549
_cell_angle_beta   31.42354130
_cell_angle_gamma   31.42354162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrN2
_chemical_formula_sum   'Sr1 Zr1 N2'
_cell_volume   58.47388177
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.76659036  0.76659036  0.76659036  1.0
  N  N3  1  0.23340964  0.23340964  0.23340964  1.0

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