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Sr8Mn3NbO16

High-Entropy Materials HEA

MP-ID: mp-3291294 · Space group: Immm (#71)

Basic Information

Formula
Sr8Mn3NbO16
MP-ID
mp-3291294
Elements
4
Sites
28
Density
5.3348
g/cm³
Volume
378.09
ų
Cell a
5.4947
Å
Cell b
8.7652
Å
Cell c
8.7651
Å
α Angle
88.97
°
β Angle
71.85
°
γ Angle
108.15
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.16 6.2532 21.0 (0,1,1)
23.93 3.7179 2.5 (1,1,0)
24.00 3.7074 1.2 (1,-2,1)
24.00 3.7074 1.2 (1,-1,2)
28.55 3.1266 10.4 (0,2,2)
31.44 2.8456 100.0 (1,2,1)
31.49 2.8409 49.8 (1,-3,0)
31.49 2.8409 49.8 (1,0,3)
32.55 2.7510 70.8 (0,2,-2)
32.59 2.7474 71.8 (2,-1,1)
42.98 2.1045 5.9 (1,-2,-3)
42.98 2.1045 5.9 (1,3,2)
43.02 2.1026 5.9 (1,-4,-1)
43.02 2.1026 5.9 (1,1,4)
43.41 2.0844 32.0 (0,3,3)
43.83 2.0653 10.5 (0,4,0)
43.83 2.0653 10.5 (0,0,4)
43.87 2.0638 10.7 (2,-3,-1)
43.87 2.0638 10.7 (2,1,3)
46.65 1.9470 39.5 (2,1,-1)
46.81 1.9409 39.1 (2,-3,3)
49.00 1.8589 1.2 (2,2,0)
55.29 1.6614 8.4 (0,5,1)
55.30 1.6614 8.4 (0,1,5)
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Energy Properties

Formation Energy/atom
-2.89146
eV/atom
Energy/atom
-13.08824
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0882
eV/atom
Volume/atom
13.50
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.0087
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.026470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0360
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6136
J/mol·K
Ω Parameter
27.7757
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.060%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1469
smaller = more stable mixing
VEC
3.786
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.184
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7473
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291294
Reference Citation

The crystal structure and related material properties of Sr8Mn3NbO16 were obtained from the Materials Project database (MP-ID: mp-3291294, 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_Sr8Mn3NbO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49472625
_cell_length_b   8.76518249
_cell_length_c   8.76513474
_cell_angle_alpha   88.97370153
_cell_angle_beta   71.85063995
_cell_angle_gamma   108.14962106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr8Mn3NbO16
_chemical_formula_sum   'Sr8 Mn3 Nb1 O16'
_cell_volume   378.08659075
_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  0.25826038  0.40354247  0.88673586  1.0
  Sr  Sr1  1  0.00002265  0.63917102  0.63914828  1.0
  Sr  Sr2  1  0.74176676  0.88676790  0.40354135  1.0
  Sr  Sr3  1  0.50000357  0.14825280  0.14822517  1.0
  Sr  Sr4  1  0.00003991  0.36086644  0.36081252  1.0
  Sr  Sr5  1  0.74178403  0.59648026  0.11321667  1.0
  Sr  Sr6  1  0.49994993  0.85172315  0.85179692  1.0
  Sr  Sr7  1  0.25827732  0.11327998  0.59643469  1.0
  Mn  Mn8  1  0.50001614  0.50000977  0.49998997  1.0
  Mn  Mn9  1  0.24673798  0.74625451  0.25377236  1.0
  Mn  Mn10  1  0.75327248  0.25375446  0.74621997  1.0
  Nb  Nb11  1  0.99998688  0.99999660  0.00000247  1.0
  O  O12  1  0.25262555  0.59590418  0.09182602  1.0
  O  O13  1  0.99985238  0.83786354  0.83814640  1.0
  O  O14  1  0.74741894  0.09186931  0.59585412  1.0
  O  O15  1  0.50002401  0.34476121  0.34474965  1.0
  O  O16  1  0.99999361  0.16199412  0.16199260  1.0
  O  O17  1  0.74735843  0.40406645  0.90817283  1.0
  O  O18  1  0.50003471  0.65526050  0.65522792  1.0
  O  O19  1  0.25256180  0.90813356  0.40417742  1.0
  O  O20  1  0.87063829  0.12660325  0.87332320  1.0
  O  O21  1  0.62550055  0.37225016  0.62776105  1.0
  O  O22  1  0.37455791  0.62777657  0.37221353  1.0
  O  O23  1  0.12934776  0.87338682  0.12668361  1.0
  O  O24  1  0.38054333  0.12675593  0.87316893  1.0
  O  O25  1  0.11578525  0.37177482  0.62823674  1.0
  O  O26  1  0.88424755  0.62824020  0.37174578  1.0
  O  O27  1  0.61939291  0.87326002  0.12682098  1.0
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