Navigation

HEAS Data Platform · Materials Science Database

Sm3Sc

Traditional Materials TRA

MP-ID: mp-972479 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3Sc
MP-ID
mp-972479
Elements
2
Sites
4
Density
6.5659
g/cm³
Volume
125.45
ų
Cell a
6.0849
Å
Cell b
6.0849
Å
Cell c
6.0849
Å
α Angle
131.02
°
β Angle
131.02
°
γ Angle
71.78
°
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
17.99 4.9297 4.0 (1,1,-1)
19.77 4.4909 13.1 (1,0,-1)
24.96 3.5670 3.8 (1,-1,0)
30.94 2.8899 100.0 (2,0,-1)
32.52 2.7536 3.9 (2,1,-2)
35.59 2.5223 34.3 (1,-1,1)
36.45 2.4649 16.1 (2,2,-2)
40.16 2.2454 2.3 (2,0,-2)
41.04 2.1992 4.3 (2,-1,-1)
44.69 2.0278 1.7 (2,2,-3)
48.97 1.8600 2.6 (3,0,-2)
49.64 1.8366 1.3 (3,2,-3)
51.22 1.7835 12.1 (2,-2,0)
51.86 1.7629 23.3 (3,1,-3)
61.05 1.5177 28.4 (3,-1,-2)
62.20 1.4925 13.4 (3,3,-4)
62.56 1.4847 1.3 (4,1,-3)
64.49 1.4449 12.0 (4,0,-2)
67.63 1.3852 1.0 (3,-2,-1)
75.37 1.2611 3.8 (2,-2,2)
77.44 1.2324 1.8 (4,4,-4)
83.67 1.1559 5.8 (4,-2,-1)
84.68 1.1446 11.4 (5,1,-4)
86.23 1.1280 5.5 (3,-3,1)
Get direct link

Energy Properties

Formation Energy/atom
0.05829
eV/atom
Energy/atom
-25.09102
eV/atom
Energy above Hull
0.0583
eV/atom
Uncorrected Energy
-25.0910
eV/atom
Volume/atom
31.36
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.683
Family
Binary Alloy
Matrix Element
Sm · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972479
Reference Citation

The crystal structure and related material properties of Sm3Sc were obtained from the Materials Project database (MP-ID: mp-972479, 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_Sm3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08487354
_cell_length_b   6.08487354
_cell_length_c   6.08487354
_cell_angle_alpha   131.02226520
_cell_angle_beta   131.02226520
_cell_angle_gamma   71.77770671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Sc
_chemical_formula_sum   'Sm3 Sc1'
_cell_volume   125.44884018
_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  0.75000000  0.25000000  0.49999900  1.0
  Sm  Sm1  1  0.25000000  0.75000000  0.49999900  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc3  1  -0.00000000  0.00000000  -0.00000000  1.0
Get direct link