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Sr3IrN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029741 · Space group: P6_3/m (#176)

Basic Information

Formula
Sr3IrN3
MP-ID
mp-1029741
Elements
3
Sites
14
Density
6.0571
g/cm³
Volume
272.56
ų
Cell a
7.7034
Å
Cell b
7.7035
Å
Cell c
5.3034
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
13.27 6.6715 33.3 (0,1,-1,0)
13.27 6.6714 33.2 (1,0,-1,0)
13.27 6.6713 33.2 (1,-1,0,0)
21.40 4.1515 29.0 (0,1,-1,1)
21.40 4.1515 29.0 (1,0,-1,1)
21.40 4.1515 29.0 (1,-1,0,1)
23.09 3.8518 5.2 (1,1,-2,0)
23.09 3.8517 5.2 (1,-2,1,0)
23.09 3.8517 5.2 (2,-1,-1,0)
26.72 3.3357 20.6 (0,2,-2,0)
26.73 3.3357 20.6 (2,0,-2,0)
26.73 3.3357 20.6 (2,-2,0,0)
28.64 3.1165 23.7 (1,1,-2,1)
28.64 3.1165 23.7 (1,-2,1,1)
28.64 3.1165 23.7 (2,-1,-1,1)
31.69 2.8236 85.5 (0,2,-2,1)
31.69 2.8236 85.6 (2,0,-2,1)
31.69 2.8236 85.5 (2,-2,0,1)
33.80 2.6517 100.0 (0,0,0,2)
35.60 2.5216 6.1 (1,2,-3,0)
35.60 2.5216 11.9 (2,1,-3,0)
35.60 2.5216 11.9 (1,-3,2,0)
35.60 2.5215 6.1 (2,-3,1,0)
35.60 2.5215 6.1 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.65843
eV/atom
Energy/atom
-18.54165
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5417
eV/atom
Volume/atom
19.47
ų
c/a Ratio
0.6885

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.6639
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006100
μB/ų

Elastic Properties

KVRH
65.898
GPa
GVRH
39.114
GPa
Young's Modulus E
97.960
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.685
Vickers Hardness Est.
6.279
GPa
Ductility
Ductile
Anisotropy
0.073
Lame λ
39.822
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
2.1774
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.150%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9701
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.330
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.495
Family
Sr-rich Multi-Component
Matrix Element
Sr · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0730
Homogeneous Poisson ν
0.2520
Debye Temperature
401.2
K
Sound Velocity
2,821.9
m/s
Homogeneity
0.2520

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029741
Reference Citation

The crystal structure and related material properties of Sr3IrN3 were obtained from the Materials Project database (MP-ID: mp-1029741, 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_Sr3IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70334941
_cell_length_b   7.70345621
_cell_length_c   5.30343206
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99873327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3IrN3
_chemical_formula_sum   'Sr6 Ir2 N6'
_cell_volume   272.55766504
_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  0.90305929  0.63666185  0.25000000  1.0
  Sr  Sr1  1  0.73366855  0.09691149  0.25000000  1.0
  Sr  Sr2  1  0.36325718  0.26636649  0.25000000  1.0
  Sr  Sr3  1  0.09695166  0.36334382  0.75000000  1.0
  Sr  Sr4  1  0.26632593  0.90307716  0.75000000  1.0
  Sr  Sr5  1  0.63673745  0.73363786  0.75000000  1.0
  Ir  Ir6  1  0.66666327  0.33331454  0.75000000  1.0
  Ir  Ir7  1  0.33333654  0.66668683  0.25000000  1.0
  N  N8  1  0.89498202  0.59464711  0.75000000  1.0
  N  N9  1  0.69969394  0.10502765  0.75000000  1.0
  N  N10  1  0.40535465  0.30036062  0.75000000  1.0
  N  N11  1  0.10503662  0.40537536  0.25000000  1.0
  N  N12  1  0.30030996  0.89495228  0.25000000  1.0
  N  N13  1  0.59462194  0.69963695  0.25000000  1.0
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