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Sm(Mn2Ni)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1103904 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(Mn2Ni)4
MP-ID
mp-1103904
Elements
3
Sites
13
Density
7.9134
g/cm³
Volume
173.04
ų
Cell a
4.8359
Å
Cell b
6.4521
Å
Cell c
6.4521
Å
α Angle
81.93
°
β Angle
67.99
°
γ Angle
67.99
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
21.16 4.1984 11.6 (1,0,0)
21.16 4.1984 3.9 (1,1,1)
29.87 2.9909 2.3 (0,2,0)
29.99 2.9797 36.4 (1,0,-1)
33.50 2.6752 24.7 (0,2,1)
36.90 2.4360 57.3 (1,-1,-1)
37.18 2.4180 23.6 (2,1,1)
42.76 2.1149 71.1 (0,2,2)
42.84 2.1109 100.0 (1,0,-2)
43.09 2.0992 78.1 (2,0,0)
45.49 1.9939 19.3 (0,3,0)
48.10 1.8916 12.3 (0,3,1)
48.18 1.8888 10.3 (1,-1,-2)
48.41 1.8804 35.0 (2,1,-1)
50.91 1.7938 15.1 (2,0,-1)
55.38 1.6591 2.4 (0,3,2)
57.73 1.5970 5.2 (1,-2,-2)
57.93 1.5919 1.1 (2,-1,-1)
57.93 1.5919 3.4 (2,3,-1)
58.27 1.5835 1.2 (3,1,1)
60.15 1.5384 8.1 (2,1,-2)
60.15 1.5384 8.1 (2,4,1)
62.06 1.4955 8.2 (0,4,0)
62.13 1.4941 7.6 (1,-1,-3)
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Energy Properties

Formation Energy/atom
-0.01524
eV/atom
Energy/atom
-7.79487
eV/atom
Energy above Hull
0.1091
eV/atom
Uncorrected Energy
-7.7949
eV/atom
Volume/atom
13.31
ų
c/a Ratio
1.3342

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.7702
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.016010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.615
Element Family
3d-TM
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
1.8499
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.089%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2106
smaller = more stable mixing
VEC
7.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.059
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.686
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.615

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103904
Reference Citation

The crystal structure and related material properties of Sm(Mn2Ni)4 were obtained from the Materials Project database (MP-ID: mp-1103904, 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_Sm(Mn2Ni)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83593500
_cell_length_b   6.45204587
_cell_length_c   6.45204587
_cell_angle_alpha   81.92641087
_cell_angle_beta   67.99053623
_cell_angle_gamma   67.99053623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(Mn2Ni)4
_chemical_formula_sum   'Sm1 Mn8 Ni4'
_cell_volume   173.04102921
_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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn4  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn5  1  0.50000000  0.76126400  0.23873600  1.0
  Mn  Mn6  1  0.50000000  0.23873600  0.76126400  1.0
  Mn  Mn7  1  0.73873600  0.76126400  0.76126400  1.0
  Mn  Mn8  1  0.26126400  0.23873600  0.23873600  1.0
  Ni  Ni9  1  0.00000000  0.34919000  0.65081000  1.0
  Ni  Ni10  1  0.00000000  0.65081000  0.34919000  1.0
  Ni  Ni11  1  0.65081000  0.34919000  0.34919000  1.0
  Ni  Ni12  1  0.34919000  0.65081000  0.65081000  1.0
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