Sm3Sc

Traditional Materials TRA

MP-ID: mp-978845 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Sc

MP-ID

mp-978845

Elements

Sites

Density

6.4166

g/cm³

Volume

256.74

Å³

Cell a

7.2625

Cell b

7.2625

Cell c

5.6207

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.08	6.2895	3.0	(1,-1,0,0)
14.08	6.2895	3.0	(1,0,-1,0)
14.08	6.2895	3.0	(0,1,-1,0)
21.20	4.1910	15.1	(1,-1,0,1)
21.20	4.1910	15.1	(1,0,-1,1)
21.20	4.1910	15.1	(0,1,-1,1)
24.51	3.6312	6.0	(2,-1,-1,0)
24.51	3.6312	6.0	(1,-2,1,0)
24.51	3.6312	6.0	(1,1,-2,0)
28.38	3.1448	24.0	(2,-2,0,0)
28.38	3.1447	24.0	(2,0,-2,0)
28.38	3.1447	24.0	(0,2,-2,0)
31.84	2.8103	71.4	(0,0,0,2)
32.63	2.7444	100.0	(2,-2,0,1)
32.63	2.7444	100.0	(2,0,-2,1)
32.63	2.7444	100.0	(0,2,-2,1)
34.97	2.5658	1.5	(1,0,-1,2)
37.85	2.3772	1.1	(3,-2,-1,0)
37.85	2.3772	1.1	(3,-1,-2,0)
37.85	2.3772	1.1	(2,-3,1,0)
37.85	2.3772	1.1	(2,1,-3,0)
37.85	2.3772	1.1	(1,-3,2,0)
37.85	2.3772	1.1	(1,2,-3,0)
40.59	2.2225	3.3	(2,-1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

0.03471

eV/atom

Energy/atom

-25.11461

eV/atom

Energy above Hull

0.0347

eV/atom

Uncorrected Energy

-25.1146

eV/atom

Volume/atom

32.09

Å³

c/a Ratio

0.7739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5900

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006190

μB/Å³

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

Score

0.698

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadmhka aaadtxhr aaaeltwz aaaeplfz aaafazvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978845

Reference Citation

The crystal structure and related material properties of Sm3Sc were obtained from the Materials Project database (MP-ID: mp-978845, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26248206
_cell_length_b   7.26246742
_cell_length_c   5.62065915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00009982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Sc
_chemical_formula_sum   'Sm6 Sc2'
_cell_volume   256.73596666
_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  0.17048189  0.34096378  0.25000000  1.0
  Sm  Sm1  1  0.65903722  0.82951811  0.25000000  1.0
  Sm  Sm2  1  0.17048289  0.82951811  0.25000000  1.0
  Sm  Sm3  1  0.82952330  0.17047770  0.75000100  1.0
  Sm  Sm4  1  0.34095441  0.17047870  0.75000100  1.0
  Sm  Sm5  1  0.82952330  0.65904659  0.75000100  1.0
  Sc  Sc6  1  0.66666700  0.33333300  0.25000000  1.0
  Sc  Sc7  1  0.33333400  0.66666800  0.75000100  1.0

Get direct link