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Sr3WN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029655 · Space group: P6_3/m (#176)

Basic Information

Formula
Sr3WN3
MP-ID
mp-1029655
Elements
3
Sites
14
Density
5.5446
g/cm³
Volume
292.73
ų
Cell a
7.9530
Å
Cell b
7.9519
Å
Cell c
5.3446
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.85 6.8878 25.4 (1,0,-1,0)
12.85 6.8869 25.3 (0,1,-1,0)
12.85 6.8868 25.4 (1,-1,0,0)
21.04 4.2225 30.5 (1,0,-1,1)
21.04 4.2223 30.5 (0,1,-1,1)
21.04 4.2223 30.5 (1,-1,0,1)
22.36 3.9765 4.6 (1,1,-2,0)
22.36 3.9765 4.6 (2,-1,-1,0)
22.36 3.9759 4.6 (1,-2,1,0)
25.87 3.4439 25.6 (2,0,-2,0)
25.87 3.4434 25.6 (0,2,-2,0)
25.87 3.4434 25.6 (2,-2,0,0)
27.97 3.1904 24.0 (1,1,-2,1)
27.97 3.1903 24.0 (2,-1,-1,1)
27.97 3.1901 24.0 (1,-2,1,1)
30.89 2.8950 94.9 (2,0,-2,1)
30.89 2.8947 94.9 (0,2,-2,1)
30.89 2.8947 94.8 (2,-2,0,1)
33.53 2.6723 100.0 (0,0,0,2)
34.45 2.6033 12.6 (2,1,-3,0)
34.45 2.6033 4.8 (3,-1,-2,0)
34.45 2.6032 4.8 (1,2,-3,0)
34.45 2.6031 12.6 (3,-2,-1,0)
34.46 2.6029 12.6 (1,-3,2,0)
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Energy Properties

Formation Energy/atom
-0.97061
eV/atom
Energy/atom
-18.71218
eV/atom
Energy above Hull
0.0223
eV/atom
Uncorrected Energy
-18.7122
eV/atom
Volume/atom
20.91
ų
c/a Ratio
0.6720

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
56.853
GPa
GVRH
29.774
GPa
Young's Modulus E
76.047
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.909
Vickers Hardness Est.
3.832
GPa
Ductility
Brittle
Anisotropy
0.071
Lame λ
37.004
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.429
Element Family
Alkali-AlkEarth
Solute Fraction
0.571
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.4283
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.019%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9759
smaller = more stable mixing
VEC
3.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.592
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.480
Family
Sr-rich Multi-Component
Matrix Element
Sr · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0710
Homogeneous Poisson ν
0.2770
Debye Temperature
360.7
K
Sound Velocity
2,581.0
m/s
Homogeneity
0.2770

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029655
Reference Citation

The crystal structure and related material properties of Sr3WN3 were obtained from the Materials Project database (MP-ID: mp-1029655, 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_Sr3WN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95299171
_cell_length_b   7.95188249
_cell_length_c   5.34462689
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99498211
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3WN3
_chemical_formula_sum   'Sr6 W2 N6'
_cell_volume   292.73217844
_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  0.90419034  0.64999825  0.25000000  1.0
  Sr  Sr1  1  0.74581089  0.09582327  0.25000000  1.0
  Sr  Sr2  1  0.35000356  0.25414256  0.25000000  1.0
  Sr  Sr3  1  0.09580966  0.35000175  0.75000000  1.0
  Sr  Sr4  1  0.25418911  0.90417673  0.75000000  1.0
  Sr  Sr5  1  0.64999644  0.74585644  0.75000000  1.0
  W  W6  1  0.66667718  0.33331047  0.75000000  1.0
  W  W7  1  0.33332282  0.66668953  0.25000000  1.0
  N  N8  1  0.88381074  0.58048386  0.75000000  1.0
  N  N9  1  0.69666533  0.11620191  0.75000000  1.0
  N  N10  1  0.41951397  0.30332850  0.75000000  1.0
  N  N11  1  0.11618926  0.41951614  0.25000000  1.0
  N  N12  1  0.30333467  0.88379809  0.25000000  1.0
  N  N13  1  0.58048603  0.69667150  0.25000000  1.0
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