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Sm2MnCo16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297013 · Space group: R3m (#160)

Basic Information

Formula
Sm2MnCo16
MP-ID
mp-3297013
Elements
3
Sites
19
Density
8.7764
g/cm³
Volume
245.70
ų
Cell a
6.3039
Å
Cell b
6.3039
Å
Cell c
6.3039
Å
α Angle
83.26
°
β Angle
83.26
°
γ Angle
83.26
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
21.22 4.1879 3.3 (1,0,-1)
21.98 4.0441 1.5 (1,1,1)
25.64 3.4749 9.0 (1,1,-1)
25.64 3.4749 4.5 (1,-1,1)
28.68 3.1129 6.3 (2,0,0)
30.73 2.9091 54.0 (2,1,0)
31.98 2.7983 17.6 (2,1,1)
33.51 2.6742 14.0 (2,0,-1)
35.95 2.4983 3.1 (2,1,-1)
35.95 2.4983 6.2 (2,-1,1)
37.19 2.4179 58.8 (2,-1,-1)
38.70 2.3267 51.8 (2,2,0)
43.21 2.0939 100.0 (2,0,-2)
43.61 2.0753 49.1 (3,0,0)
43.61 2.0753 96.9 (2,2,-1)
44.55 2.0339 10.8 (3,1,0)
44.55 2.0339 21.5 (3,0,1)
44.82 2.0221 49.0 (2,2,2)
44.95 2.0167 18.5 (3,1,1)
48.99 1.8595 36.8 (3,1,-1)
50.09 1.8209 3.4 (3,2,1)
50.09 1.8209 1.7 (2,3,1)
50.21 1.8170 4.8 (3,2,0)
50.92 1.7935 2.8 (3,-1,-1)
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Energy Properties

Formation Energy/atom
-0.08148
eV/atom
Energy/atom
-15.12868
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1287
eV/atom
Volume/atom
12.93
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
29.9448
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.121880
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.842
Element Family
3d-TM
Solute Fraction
0.158
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5367
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.4618
J/mol·K
Ω Parameter
8.6091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2243
smaller = more stable mixing
VEC
8.579
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.886
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4885
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.809
Family
Co-based Alloy
Matrix Element
Co · 0.842

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297013
Reference Citation

The crystal structure and related material properties of Sm2MnCo16 were obtained from the Materials Project database (MP-ID: mp-3297013, 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_Sm2MnCo16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30392379
_cell_length_b   6.30392315
_cell_length_c   6.30392379
_cell_angle_alpha   83.26167886
_cell_angle_beta   83.26168322
_cell_angle_gamma   83.26167960
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2MnCo16
_chemical_formula_sum   'Sm2 Mn1 Co16'
_cell_volume   245.69944764
_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
  Sm  Sm0  1  0.65430428  0.65430428  0.65430428  1.0
  Sm  Sm1  1  0.34752003  0.34752003  0.34752003  1.0
  Mn  Mn2  1  0.09586144  0.09586144  0.09586144  1.0
  Co  Co3  1  0.71352444  0.28558592  0.99909372  1.0
  Co  Co4  1  0.99909372  0.71352444  0.28558592  1.0
  Co  Co5  1  0.28558592  0.99909372  0.71352444  1.0
  Co  Co6  1  0.99909372  0.28558592  0.71352444  1.0
  Co  Co7  1  0.71352444  0.99909372  0.28558592  1.0
  Co  Co8  1  0.28558592  0.71352444  0.99909372  1.0
  Co  Co9  1  0.34642355  0.34642355  0.84895096  1.0
  Co  Co10  1  0.84895096  0.34642355  0.34642355  1.0
  Co  Co11  1  0.34642355  0.84895096  0.34642355  1.0
  Co  Co12  1  0.65940249  0.65940249  0.15162337  1.0
  Co  Co13  1  0.15162337  0.65940249  0.65940249  1.0
  Co  Co14  1  0.65940249  0.15162337  0.65940249  1.0
  Co  Co15  1  0.99654995  0.99654995  0.50457676  1.0
  Co  Co16  1  0.50457676  0.99654995  0.99654995  1.0
  Co  Co17  1  0.99654995  0.50457676  0.99654995  1.0
  Co  Co18  1  0.89600500  0.89600500  0.89600500  1.0
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