Pa3TiSn5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294242 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pa3TiSn5

MP-ID

mp-3294242

Elements

Sites

Density

10.0121

g/cm³

Volume

442.67

Å³

Cell a

9.1476

Cell b

9.1476

Cell c

6.1085

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
11.17	7.9221	9.3	(1,0,-1,0)
19.41	4.5738	3.2	(1,1,-2,0)
19.41	4.5738	6.4	(2,-1,-1,0)
22.45	3.9610	1.8	(2,0,-2,0)
24.31	3.6612	30.5	(2,-1,-1,1)
29.24	3.0543	27.9	(0,0,0,2)
29.84	2.9943	5.1	(2,1,-3,0)
29.84	2.9943	5.1	(3,-1,-2,0)
33.33	2.6886	66.4	(2,1,-3,1)
33.33	2.6886	33.2	(3,-1,-2,1)
33.95	2.6407	90.3	(3,0,-3,0)
35.34	2.5400	100.0	(2,-1,-1,2)
37.17	2.4187	3.2	(0,2,-2,2)
37.17	2.4187	6.4	(2,0,-2,2)
41.08	2.1972	1.7	(1,3,-4,0)
41.08	2.1972	3.4	(4,-1,-3,0)
42.19	2.1417	6.8	(2,2,-4,1)
42.19	2.1417	3.4	(4,-2,-2,1)
43.79	2.0675	19.5	(3,1,-4,1)
43.79	2.0675	19.5	(4,-1,-3,1)
45.40	1.9976	4.1	(0,3,-3,2)
45.40	1.9976	8.1	(3,0,-3,2)
48.97	1.8602	4.9	(2,-1,-1,3)
49.81	1.8306	22.6	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.35404

eV/atom

Energy/atom

-41.15812

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.1581

eV/atom

Volume/atom

24.59

Å³

c/a Ratio

0.6678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.6674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.761%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2239

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.668

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.556

Related Tasks

Related computation task IDs (1)

aaahfldq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294242

Reference Citation

The crystal structure and related material properties of Pa3TiSn5 were obtained from the Materials Project database (MP-ID: mp-3294242, 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_Pa3TiSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14762398
_cell_length_b   9.14762531
_cell_length_c   6.10849805
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3TiSn5
_chemical_formula_sum   'Pa6 Ti2 Sn10'
_cell_volume   442.67172145
_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
  Pa  Pa0  1  0.61365114  1.00000000  0.75000000  1.0
  Pa  Pa1  1  0.38634886  0.00000000  0.25000000  1.0
  Pa  Pa2  1  1.00000000  0.61365114  0.75000000  1.0
  Pa  Pa3  1  0.00000000  0.38634886  0.25000000  1.0
  Pa  Pa4  1  0.38634886  0.38634886  0.75000000  1.0
  Pa  Pa5  1  0.61365114  0.61365114  0.25000000  1.0
  Ti  Ti6  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn8  1  0.26351378  0.00000000  0.75000000  1.0
  Sn  Sn9  1  0.73648622  1.00000000  0.25000000  1.0
  Sn  Sn10  1  0.00000000  0.26351378  0.75000000  1.0
  Sn  Sn11  1  1.00000000  0.73648622  0.25000000  1.0
  Sn  Sn12  1  0.73648622  0.73648622  0.75000000  1.0
  Sn  Sn13  1  0.26351378  0.26351378  0.25000000  1.0
  Sn  Sn14  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn15  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn16  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn17  1  0.33333300  0.66666700  0.00000000  1.0

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