Ti3SnH

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-644483 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ti3SnH

MP-ID

mp-644483

Elements

Sites

Density

6.0478

g/cm³

Volume

72.30

Å³

Cell a

4.1662

Cell b

4.1667

Cell c

4.1650

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
21.32	4.1667	7.3	(0,1,0)
21.33	4.1662	7.3	(1,0,0)
21.33	4.1650	7.3	(0,0,1)
30.34	2.9461	7.1	(1,1,0)
30.34	2.9457	7.1	(0,1,1)
30.35	2.9455	7.1	(1,0,1)
37.39	2.4052	100.0	(1,1,1)
43.44	2.0833	16.4	(0,2,0)
43.44	2.0831	16.4	(2,0,0)
43.45	2.0825	16.4	(0,0,2)
48.88	1.8633	2.0	(1,2,0)
48.88	1.8632	2.0	(0,2,1)
48.88	1.8632	2.0	(2,1,0)
48.89	1.8631	2.0	(2,0,1)
48.89	1.8628	2.0	(0,1,2)
48.90	1.8628	2.0	(1,0,2)
53.90	1.7009	3.2	(1,2,1)
53.91	1.7008	3.2	(2,1,1)
53.92	1.7005	3.2	(1,1,2)
63.11	1.4731	10.3	(2,2,0)
63.12	1.4728	10.3	(0,2,2)
63.13	1.4728	10.3	(2,0,2)
67.44	1.3888	1.7	(2,2,1)
67.44	1.3886	1.7	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.43398

eV/atom

Energy/atom

-13.83689

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8369

eV/atom

Volume/atom

14.46

Å³

c/a Ratio

0.9997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1683

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016160

μB/Å³

Elastic Properties

K_VRH

123.281

GPa

G_VRH

24.897

GPa

Young's Modulus E

69.980

GPa

Poisson Ratio ν

0.405

Pugh Ratio K/G

4.952

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-86.379

Lame λ

106.683

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.9942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2752

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Ti-based Alloy

Matrix Element

Ti · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-86.3790

Homogeneous Poisson ν

0.4050

Debye Temperature

281.2

Sound Velocity

2,298.5

m/s

Homogeneity

0.4050

Related Tasks

Related computation task IDs (5)

aaachrvr aaadsvla aaaehejz aaaeusml aaafwwzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644483

Reference Citation

The crystal structure and related material properties of Ti3SnH were obtained from the Materials Project database (MP-ID: mp-644483, 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…

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Raw CIF Data

# generated using pymatgen
data_Ti3SnH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16614803
_cell_length_b   4.16665784
_cell_length_c   4.16499926
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3SnH
_chemical_formula_sum   'Ti3 Sn1 H1'
_cell_volume   72.29986126
_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
  Ti  Ti0  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  -0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  -0.00000000  1.0
  Sn  Sn3  1  -0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.50000000  0.50000000  0.50000000  1.0

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