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Sr3MnN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9325 · Space group: P6_3/m (#176)

Basic Information

Formula
Sr3MnN3
MP-ID
mp-9325
Elements
3
Sites
14
Density
4.4575
g/cm³
Volume
268.08
ų
Cell a
7.6707
Å
Cell b
7.6707
Å
Cell c
5.2610
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
13.33 6.6430 15.4 (1,0,-1,0)
23.19 3.8354 8.9 (2,-1,-1,0)
23.19 3.8354 4.4 (1,-2,1,0)
26.84 3.3215 6.2 (2,0,-2,0)
26.84 3.3215 12.3 (2,-2,0,0)
28.81 3.0992 100.0 (2,-1,-1,1)
31.86 2.8086 31.4 (2,0,-2,1)
31.86 2.8086 62.9 (2,-2,0,1)
34.08 2.6305 59.3 (0,0,0,2)
35.76 2.5108 35.1 (3,-1,-2,0)
35.76 2.5108 26.9 (3,-2,-1,0)
36.75 2.4457 1.5 (1,-1,0,2)
39.78 2.2660 5.9 (3,-1,-2,1)
39.78 2.2660 2.5 (2,-3,1,1)
40.75 2.2143 7.7 (3,0,-3,0)
40.75 2.2143 15.3 (3,-3,0,0)
41.63 2.1693 5.7 (2,-1,-1,2)
43.91 2.0621 3.1 (2,0,-2,2)
43.91 2.0621 6.3 (2,-2,0,2)
49.47 1.8424 8.7 (4,-1,-3,0)
49.47 1.8424 10.0 (4,-3,-1,0)
50.23 1.8163 4.4 (2,1,-3,2)
50.23 1.8163 39.6 (3,-1,-2,2)
50.67 1.8017 2.4 (2,2,-4,1)
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Energy Properties

Formation Energy/atom
-0.87035
eV/atom
Energy/atom
-6.47809
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3944
eV/atom
Volume/atom
19.15
ų
c/a Ratio
0.6859

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.3583
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008800
μB/ų

Elastic Properties

KVRH
51.620
GPa
GVRH
31.792
GPa
Young's Modulus E
79.131
GPa
Poisson Ratio ν
0.245
Pugh Ratio K/G
1.624
Vickers Hardness Est.
5.582
GPa
Ductility
Ductile
Anisotropy
0.381
Lame λ
30.425
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
0.3944
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.633%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9799
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.694
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
0.3810
Homogeneous Poisson ν
0.2450
Debye Temperature
510.3
K
Sound Velocity
2,963.0
m/s
Homogeneity
0.2450

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9325
Reference Citation

The crystal structure and related material properties of Sr3MnN3 were obtained from the Materials Project database (MP-ID: mp-9325, 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_Sr3MnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67070334
_cell_length_b   7.67070187
_cell_length_c   5.26100725
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998577
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3MnN3
_chemical_formula_sum   'Sr6 Mn2 N6'
_cell_volume   268.08337656
_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  0.63710251  0.72383228  0.75000000  1.0
  Sr  Sr1  1  0.91327539  0.63709658  0.25000000  1.0
  Sr  Sr2  1  0.72382219  0.08672461  0.25000000  1.0
  Sr  Sr3  1  0.27616772  0.91327023  0.75000000  1.0
  Sr  Sr4  1  0.08672977  0.36289749  0.75000000  1.0
  Sr  Sr5  1  0.36290342  0.27617781  0.25000000  1.0
  Mn  Mn6  1  0.33333400  0.66666700  0.25000000  1.0
  Mn  Mn7  1  0.66666700  0.33333300  0.75000000  1.0
  N  N8  1  0.88017608  0.57176292  0.75000000  1.0
  N  N9  1  0.30844930  0.88017913  0.25000000  1.0
  N  N10  1  0.57172984  0.69155070  0.25000000  1.0
  N  N11  1  0.42823608  0.30841315  0.75000000  1.0
  N  N12  1  0.69158685  0.11982392  0.75000000  1.0
  N  N13  1  0.11982087  0.42827016  0.25000000  1.0
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