ScSn3

Traditional Materials TRA

MP-ID: mp-972889 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScSn3

MP-ID

mp-972889

Elements

Sites

Density

6.6250

g/cm³

Volume

201.06

Å³

Cell a

6.3562

Cell b

6.3562

Cell c

5.7465

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
16.10	5.5047	4.8	(1,0,-1,0)
22.37	3.9751	17.8	(1,0,-1,1)
28.08	3.1781	6.6	(2,-1,-1,0)
31.13	2.8732	49.7	(0,0,0,2)
32.53	2.7523	33.2	(2,0,-2,0)
35.24	2.5471	1.6	(1,0,-1,2)
36.19	2.4823	100.0	(2,0,-2,1)
36.19	2.4823	50.0	(2,-2,0,1)
42.41	2.1313	4.7	(2,-1,-1,2)
43.50	2.0806	1.0	(3,-1,-2,0)
45.64	1.9876	26.2	(2,0,-2,2)
46.42	1.9563	1.7	(2,1,-3,1)
46.42	1.9563	3.3	(3,-1,-2,1)
49.69	1.8349	1.0	(3,0,-3,0)
50.45	1.8091	2.4	(1,0,-1,3)
54.45	1.6852	1.7	(3,-1,-2,2)
58.04	1.5891	8.6	(2,2,-4,0)
58.04	1.5891	17.3	(4,-2,-2,0)
58.73	1.5722	25.0	(2,0,-2,3)
58.73	1.5722	12.5	(2,-2,0,3)
59.80	1.5464	1.3	(3,0,-3,2)
63.00	1.4755	1.7	(4,-1,-3,1)
64.91	1.4366	6.2	(0,0,0,4)
66.33	1.4092	1.9	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.25206

eV/atom

Energy/atom

-21.66132

eV/atom

Energy above Hull

0.1033

eV/atom

Uncorrected Energy

-4.8383

eV/atom

Volume/atom

25.13

Å³

c/a Ratio

0.9041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 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

0.817

Family

Binary Alloy

Matrix Element

Sn · 0.750

Related Tasks

Related computation task IDs (5)

aaadojhj aaadvuzv aaaeacme aaaepzrh aaafbfbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972889

Reference Citation

The crystal structure and related material properties of ScSn3 were obtained from the Materials Project database (MP-ID: mp-972889, 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

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Raw CIF Data

# generated using pymatgen
data_ScSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35622944
_cell_length_b   6.35622944
_cell_length_c   5.74645900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSn3
_chemical_formula_sum   'Sc2 Sn6'
_cell_volume   201.06204719
_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
  Sc  Sc0  1  0.33333300  0.66666700  0.75000000  1.0
  Sc  Sc1  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn2  1  0.16791100  0.33582100  0.25000000  1.0
  Sn  Sn3  1  0.66417900  0.83208900  0.25000000  1.0
  Sn  Sn4  1  0.16791100  0.83208900  0.25000000  1.0
  Sn  Sn5  1  0.83208900  0.66417900  0.75000000  1.0
  Sn  Sn6  1  0.33582100  0.16791100  0.75000000  1.0
  Sn  Sn7  1  0.83208900  0.16791100  0.75000000  1.0

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