ScSn3

Traditional Materials TRA

MP-ID: mp-981383 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ScSn3

MP-ID

mp-981383

Elements

Sites

Density

6.6867

g/cm³

Volume

99.60

Å³

Cell a

5.9453

Cell b

5.9453

Cell c

5.9453

α Angle

136.13

β Angle

136.13

γ Angle

63.78

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
17.57	5.0478	3.9	(1,1,-1)
21.86	4.0659	9.7	(1,0,-1)
28.42	3.1410	2.6	(1,-1,0)
33.41	2.6824	3.6	(2,1,-2)
33.61	2.6669	100.0	(2,0,-1)
35.57	2.5239	21.5	(2,2,-2)
40.62	2.2210	29.9	(1,-1,1)
44.57	2.0330	1.7	(2,0,-2)
46.14	1.9674	1.6	(3,1,-2)
46.60	1.9492	3.0	(2,-1,-1)
49.59	1.8381	1.3	(3,2,-3)
53.57	1.7107	2.1	(3,0,-2)
55.08	1.6674	24.8	(3,1,-3)
58.80	1.5705	10.2	(2,-2,0)
62.63	1.4832	17.0	(3,3,-4)
65.97	1.4161	1.2	(4,1,-3)
69.45	1.3533	25.3	(3,-1,-2)
70.64	1.3334	12.1	(4,0,-2)
75.31	1.2620	2.6	(4,4,-4)
87.93	1.1105	3.6	(2,-2,2)
89.28	1.0972	7.1	(5,3,-5)

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Energy Properties

Formation Energy/atom

-0.26171

eV/atom

Energy/atom

-21.67097

eV/atom

Energy above Hull

0.0937

eV/atom

Uncorrected Energy

-4.8480

eV/atom

Volume/atom

24.90

Å³

c/a Ratio

1.0000

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

K_VRH

57.057

GPa

G_VRH

1.311

GPa

Young's Modulus E

3.903

GPa

Poisson Ratio ν

0.489

Pugh Ratio K/G

43.522

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-12.291

Lame λ

56.183

GPa

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

0.824

Family

Binary Alloy

Matrix Element

Sn · 0.750

Related Tasks

Related computation task IDs (5)

aaadoagi aaadwcvd aaaefuld aaaetitm aaafcuko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981383

Reference Citation

The crystal structure and related material properties of ScSn3 were obtained from the Materials Project database (MP-ID: mp-981383, 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   5.94525968
_cell_length_b   5.94525968
_cell_length_c   5.94525968
_cell_angle_alpha   136.12668540
_cell_angle_beta   136.12668540
_cell_angle_gamma   63.78453834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSn3
_chemical_formula_sum   'Sc1 Sn3'
_cell_volume   99.60301251
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.75000000  0.25000000  0.50000000  1.0
  Sn  Sn2  1  0.25000000  0.75000000  0.50000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.00000000  1.0

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