Ti3Nb2Sn3B

High-Entropy Materials HEA

MP-ID: mp-3296144 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ti3Nb2Sn3B

MP-ID

mp-3296144

Elements

Sites

Density

7.4535

g/cm³

Volume

310.28

Å³

Cell a

8.1371

Cell b

8.1371

Cell c

5.4167

α Angle

90.00

β Angle

90.00

γ Angle

120.10

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
12.57	7.0395	5.3	(1,0,-1,0)
16.36	5.4167	3.8	(0,0,0,1)
20.69	4.2929	4.5	(1,0,-1,1)
21.85	4.0686	17.0	(2,-1,-1,0)
21.88	4.0621	15.3	(1,1,-2,0)
25.26	3.5253	9.3	(2,-2,0,0)
25.30	3.5198	6.4	(2,0,-2,0)
27.42	3.2531	20.6	(2,-1,-1,1)
27.45	3.2498	17.8	(1,1,-2,1)
30.25	2.9547	2.1	(2,-2,0,1)
33.08	2.7083	76.2	(0,0,0,2)
33.64	2.6643	13.1	(3,-2,-1,0)
33.66	2.6625	10.0	(3,-1,-2,0)
33.66	2.6625	10.0	(1,-3,2,0)
33.70	2.6595	15.6	(2,1,-3,0)
35.51	2.5282	2.6	(1,-1,0,2)
35.51	2.5277	3.4	(1,0,-1,2)
37.62	2.3908	100.0	(3,-2,-1,1)
37.64	2.3894	91.9	(3,-1,-2,1)
37.68	2.3873	98.0	(2,1,-3,1)
38.30	2.3502	21.4	(3,-3,0,0)
38.36	2.3465	36.3	(3,0,-3,0)
39.99	2.2545	68.6	(2,-1,-1,2)
40.01	2.2534	41.4	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.49113

eV/atom

Energy/atom

-19.36517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3652

eV/atom

Volume/atom

17.24

Å³

c/a Ratio

0.6657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0101

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.8698

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2091

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.144

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296144

Reference Citation

The crystal structure and related material properties of Ti3Nb2Sn3B were obtained from the Materials Project database (MP-ID: mp-3296144, 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_Ti3Nb2Sn3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13713402
_cell_length_b   8.13713386
_cell_length_c   5.41667736
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.10471448
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb2Sn3B
_chemical_formula_sum   'Ti6 Nb4 Sn6 B2'
_cell_volume   310.27537239
_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
  Ti  Ti0  1  0.66484418  0.33235233  0.00009924  1.0
  Ti  Ti1  1  0.33235233  0.66484418  0.00009924  1.0
  Ti  Ti2  1  0.33235233  0.66484418  0.49990076  1.0
  Ti  Ti3  1  0.66484418  0.33235233  0.49990076  1.0
  Ti  Ti4  1  0.77099867  0.00072704  0.25000000  1.0
  Ti  Ti5  1  0.00072704  0.77099867  0.25000000  1.0
  Nb  Nb6  1  0.77132566  0.77132566  0.75000000  1.0
  Nb  Nb7  1  0.23147955  0.00011093  0.75000000  1.0
  Nb  Nb8  1  0.00011093  0.23147955  0.75000000  1.0
  Nb  Nb9  1  0.23086702  0.23086702  0.25000000  1.0
  Sn  Sn10  1  0.40519112  0.40519112  0.75000000  1.0
  Sn  Sn11  1  0.59666439  0.99953297  0.75000000  1.0
  Sn  Sn12  1  0.99953297  0.59666439  0.75000000  1.0
  Sn  Sn13  1  0.60060943  0.60060943  0.25000000  1.0
  Sn  Sn14  1  0.40309498  0.99680242  0.25000000  1.0
  Sn  Sn15  1  0.99680242  0.40309498  0.25000000  1.0
  B  B16  1  0.99910140  0.99910140  0.00437686  1.0
  B  B17  1  0.99910140  0.99910140  0.49562314  1.0

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