SrWN3

Elasticity Data ELA

MP-ID: mp-989513 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

SrWN3

MP-ID

mp-989513

Elements

Sites

Density

6.8138

g/cm³

Volume

152.79

Å³

Cell a

3.8225

Cell b

6.4276

Cell c

6.7007

α Angle

102.96

β Angle

90.00

γ Angle

107.30

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.59	6.5133	71.4	(0,0,1)
14.85	5.9652	17.4	(0,1,0)
17.65	5.0261	43.2	(0,1,-1)
22.45	3.9602	1.0	(0,1,1)
24.45	3.6403	6.6	(1,0,0)
24.45	3.6403	6.6	(1,-1,0)
27.19	3.2793	6.0	(1,-1,1)
27.19	3.2793	6.0	(1,0,-1)
27.39	3.2567	1.8	(0,0,2)
27.96	3.1909	91.0	(0,1,-2)
28.94	3.0849	100.0	(1,0,1)
28.94	3.0849	100.0	(1,-1,-1)
29.88	2.9907	6.6	(0,2,-1)
29.96	2.9826	65.8	(0,2,0)
32.49	2.7559	11.9	(1,1,0)
32.49	2.7559	11.9	(1,-2,0)
33.17	2.7006	43.3	(1,-2,1)
33.17	2.7006	43.3	(1,1,-1)
34.33	2.6121	47.7	(0,1,2)
35.65	2.5185	2.6	(1,-1,2)
35.65	2.5185	2.6	(1,0,-2)
35.73	2.5130	16.3	(0,2,-2)
35.94	2.4988	16.0	(0,2,1)
38.38	2.3451	7.3	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.80790

eV/atom

Energy/atom

-19.58784

eV/atom

Energy above Hull

0.0741

eV/atom

Uncorrected Energy

-19.5878

eV/atom

Volume/atom

15.28

Å³

c/a Ratio

1.7530

Electronic Properties

Metallic

Non-metal

Band Gap

1.268

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

99.971

GPa

G_VRH

46.355

GPa

Young's Modulus E

120.448

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.157

Vickers Hardness Est.

4.677

GPa

Ductility

Brittle

Anisotropy

0.861

Lame λ

69.068

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8610

Homogeneous Poisson ν

0.2990

Debye Temperature

389.8

Sound Velocity

2,913.1

m/s

Homogeneity

0.2990

Related Tasks

Related computation task IDs (5)

aaadojzq aaadvqvr aaaelqhk aaaepiyt aaafbhsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989513

Reference Citation

The crystal structure and related material properties of SrWN3 were obtained from the Materials Project database (MP-ID: mp-989513, 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_SrWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82253228
_cell_length_b   6.42756932
_cell_length_c   6.70071516
_cell_angle_alpha   102.95633723
_cell_angle_beta   89.99998229
_cell_angle_gamma   107.29877021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrWN3
_chemical_formula_sum   'Sr2 W2 N6'
_cell_volume   152.79145927
_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  0.38300740  0.76601679  0.66462699  1.0
  Sr  Sr1  1  0.61699260  0.23398321  0.33537301  1.0
  W  W2  1  0.15199447  0.30398795  0.86976907  1.0
  W  W3  1  0.84800553  0.69601205  0.13023093  1.0
  N  N4  1  0.15396491  0.30793182  0.60501773  1.0
  N  N5  1  0.00268443  0.00536886  0.10690682  1.0
  N  N6  1  0.99731657  0.99463114  0.89309318  1.0
  N  N7  1  0.32050852  0.64101504  0.02444100  1.0
  N  N8  1  0.67949148  0.35898496  0.97555900  1.0
  N  N9  1  0.84603509  0.69206818  0.39498227  1.0

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