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Sm2Cr2Fe15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3890 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Cr2Fe15
MP-ID
mp-3890
Elements
3
Sites
19
Density
8.0679
g/cm³
Volume
255.71
ų
Cell a
6.4008
Å
Cell b
6.4008
Å
Cell c
6.4008
Å
α Angle
82.29
°
β Angle
82.29
°
γ Angle
82.29
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
21.10 4.2114 1.2 (1,0,-1)
21.35 4.1621 2.2 (1,1,1)
25.44 3.5009 6.2 (1,1,-1)
28.34 3.1492 1.2 (0,0,2)
28.34 3.1492 2.4 (2,0,0)
30.19 2.9603 26.7 (2,0,1)
30.19 2.9603 13.4 (2,1,0)
31.17 2.8698 8.7 (2,1,1)
33.28 2.6921 3.7 (2,-1,0)
33.28 2.6921 1.8 (2,0,-1)
35.60 2.5220 3.3 (2,1,-1)
36.97 2.4314 37.5 (2,-1,-1)
37.94 2.3715 18.9 (2,2,0)
42.95 2.1057 17.5 (2,-2,0)
42.95 2.1057 34.9 (2,0,-2)
43.09 2.0994 100.0 (2,2,-1)
43.49 2.0810 30.0 (2,2,2)
43.81 2.0664 12.5 (3,1,0)
43.94 2.0605 7.9 (3,1,1)
48.45 1.8789 11.3 (3,-1,1)
48.45 1.8789 5.6 (3,1,-1)
48.81 1.8657 2.7 (3,2,1)
49.23 1.8509 2.8 (3,0,2)
49.23 1.8509 1.4 (3,2,0)
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Energy Properties

Formation Energy/atom
0.04393
eV/atom
Energy/atom
-8.15573
eV/atom
Energy above Hull
0.0439
eV/atom
Uncorrected Energy
-8.1557
eV/atom
Volume/atom
13.46
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
27.9735
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.109400
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.789
Element Family
3d-TM
Solute Fraction
0.211
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6606
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.4921
J/mol·K
Ω Parameter
29.7525
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.627%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2031
smaller = more stable mixing
VEC
7.579
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.332
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6013
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.770
Family
Fe-rich Alloy
Matrix Element
Fe · 0.789

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3890
Reference Citation

The crystal structure and related material properties of Sm2Cr2Fe15 were obtained from the Materials Project database (MP-ID: mp-3890, 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_Sm2Cr2Fe15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40080617
_cell_length_b   6.40080617
_cell_length_c   6.40080672
_cell_angle_alpha   82.28631614
_cell_angle_beta   82.28631614
_cell_angle_gamma   82.28632622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Cr2Fe15
_chemical_formula_sum   'Sm2 Cr2 Fe15'
_cell_volume   255.70907063
_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  0.65751600  0.65751600  0.65751600  1.0
  Sm  Sm1  1  0.34248400  0.34248400  0.34248400  1.0
  Cr  Cr2  1  0.08606700  0.08606700  0.08606700  1.0
  Cr  Cr3  1  0.91393300  0.91393300  0.91393300  1.0
  Fe  Fe4  1  0.33855900  0.33855900  0.84452000  1.0
  Fe  Fe5  1  0.84452000  0.33855900  0.33855900  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe8  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe9  1  0.70190600  0.29809400  0.00000000  1.0
  Fe  Fe10  1  0.29809400  0.00000000  0.70190600  1.0
  Fe  Fe11  1  0.00000000  0.70190600  0.29809400  1.0
  Fe  Fe12  1  0.29809400  0.70190600  0.00000000  1.0
  Fe  Fe13  1  0.70190600  0.00000000  0.29809400  1.0
  Fe  Fe14  1  0.00000000  0.29809400  0.70190600  1.0
  Fe  Fe15  1  0.15548000  0.66144100  0.66144100  1.0
  Fe  Fe16  1  0.66144100  0.66144100  0.15548000  1.0
  Fe  Fe17  1  0.66144100  0.15548000  0.66144100  1.0
  Fe  Fe18  1  0.33855900  0.84452000  0.33855900  1.0
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