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Sm2MgIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978624 · Space group: Fm-3m (#225)

Basic Information

Formula
Sm2MgIr
MP-ID
mp-978624
Elements
3
Sites
4
Density
9.0316
g/cm³
Volume
95.10
ų
Cell a
5.1235
Å
Cell b
5.1235
Å
Cell c
5.1235
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 13)
2θd (Å)Ihkl
21.24 4.1833 23.2 (1,1,1)
24.57 3.6228 3.4 (1,1,0)
35.03 2.5617 100.0 (2,1,1)
41.33 2.1847 12.9 (2,2,1)
50.38 1.8114 17.9 (2,2,0)
55.26 1.6623 5.6 (3,2,2)
56.83 1.6202 1.3 (3,2,1)
62.83 1.4790 36.9 (3,3,2)
67.13 1.3944 4.2 (3,3,3)
74.01 1.2809 11.4 (4,2,2)
78.02 1.2247 4.2 (4,3,2)
84.58 1.1456 16.3 (4,3,1)
88.48 1.1050 1.6 (4,4,3)
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Energy Properties

Formation Energy/atom
-0.35350
eV/atom
Energy/atom
-5.33002
eV/atom
Energy above Hull
0.1338
eV/atom
Uncorrected Energy
-5.3300
eV/atom
Volume/atom
23.77
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0197
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000210
μB/ų

Elastic Properties

KVRH
75.698
GPa
GVRH
18.839
GPa
Young's Modulus E
52.188
GPa
Poisson Ratio ν
0.385
Pugh Ratio K/G
4.018
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.175
Lame λ
63.139
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
Lanthanide
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
1.1544
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.224%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4296
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.891
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
C
Score
0.419
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1750
Homogeneous Poisson ν
0.3850
Debye Temperature
225.8
K
Sound Velocity
1,631.6
m/s
Homogeneity
0.3850

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978624
Reference Citation

The crystal structure and related material properties of Sm2MgIr were obtained from the Materials Project database (MP-ID: mp-978624, 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_Sm2MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12347512
_cell_length_b   5.12347512
_cell_length_c   5.12347512
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2MgIr
_chemical_formula_sum   'Sm2 Mg1 Ir1'
_cell_volume   95.09964521
_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  0.25000000  0.25000000  0.25000000  1.0
  Sm  Sm1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0
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