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SmInCo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079575 · Space group: Pmma (#51)

Basic Information

Formula
SmInCo2
MP-ID
mp-1079575
Elements
3
Sites
8
Density
8.6646
g/cm³
Volume
146.82
ų
Cell a
4.0396
Å
Cell b
5.0546
Å
Cell c
7.1905
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.31 7.1905 2.2 (0,0,1)
22.00 4.0396 1.4 (1,0,0)
24.76 3.5953 7.9 (0,0,2)
25.29 3.5219 1.4 (1,0,1)
30.95 2.8896 100.0 (1,1,1)
33.36 2.6856 16.6 (1,0,2)
35.52 2.5273 28.2 (0,2,0)
37.52 2.3968 21.8 (0,0,3)
37.73 2.3843 7.7 (0,2,1)
37.94 2.3717 67.5 (1,1,2)
41.71 2.1657 22.9 (0,1,3)
42.18 2.1425 12.0 (1,2,0)
43.78 2.0676 20.2 (0,2,2)
43.92 2.0613 4.1 (1,0,3)
44.10 2.0533 19.2 (1,2,1)
44.88 2.0198 31.1 (2,0,0)
47.64 1.9087 16.4 (1,1,3)
51.93 1.7609 2.3 (2,0,2)
52.63 1.7391 4.3 (0,2,3)
55.99 1.6424 1.8 (1,0,4)
58.50 1.5778 13.1 (2,2,0)
59.15 1.5620 7.1 (1,1,4)
59.89 1.5445 10.7 (2,0,3)
60.03 1.5412 3.8 (2,2,1)
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Energy Properties

Formation Energy/atom
-0.20594
eV/atom
Energy/atom
-5.64209
eV/atom
Energy above Hull
0.0350
eV/atom
Uncorrected Energy
-5.6421
eV/atom
Volume/atom
18.35
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
4.3589
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.029690
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.3263
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.463%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2958
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.653
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.610
Family
Co-based Alloy
Matrix Element
Co · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079575
Reference Citation

The crystal structure and related material properties of SmInCo2 were obtained from the Materials Project database (MP-ID: mp-1079575, 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_SmInCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03961700
_cell_length_b   5.05455500
_cell_length_c   7.19050300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmInCo2
_chemical_formula_sum   'Sm2 In2 Co4'
_cell_volume   146.81904322
_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
  Sm  Sm0  1  0.50000000  0.75000000  0.71740400  1.0
  Sm  Sm1  1  0.50000000  0.25000000  0.28259600  1.0
  In  In2  1  0.00000000  0.75000000  0.34669900  1.0
  In  In3  1  0.00000000  0.25000000  0.65330100  1.0
  Co  Co4  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.50000000  0.75000000  0.09097700  1.0
  Co  Co7  1  0.50000000  0.25000000  0.90902300  1.0
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