ThTiNb5Sn6

High-Entropy Materials HEA

MP-ID: mp-3252245 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

ThTiNb5Sn6

MP-ID

mp-3252245

Elements

Sites

Density

8.6202

g/cm³

Volume

280.61

Å³

Cell a

5.8126

Cell b

5.8161

Cell c

9.5825

α Angle

90.00

β Angle

90.00

γ Angle

119.98

Space Group

Cmm2

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
9.23	9.5825	17.8	(0,0,0,1)
17.62	5.0349	3.9	(1,0,-1,0)
18.52	4.7912	1.1	(0,0,0,2)
19.91	4.4592	6.9	(0,1,-1,1)
19.92	4.4571	13.8	(1,0,-1,1)
25.66	3.4718	5.0	(0,1,-1,2)
27.93	3.1942	29.9	(0,0,0,3)
30.75	2.9081	70.6	(1,1,-2,0)
30.75	2.9081	70.6	(1,-2,1,0)
30.76	2.9063	54.7	(2,-1,-1,0)
32.17	2.7827	2.2	(1,1,-2,1)
32.17	2.7827	2.2	(1,-2,1,1)
32.18	2.7812	2.1	(2,-1,-1,1)
33.21	2.6976	38.9	(0,1,-1,3)
33.22	2.6972	77.9	(1,0,-1,3)
35.64	2.5190	39.6	(0,2,-2,0)
35.66	2.5175	41.8	(2,0,-2,0)
35.66	2.5175	41.8	(2,-2,0,0)
36.13	2.4860	78.4	(1,1,-2,2)
36.13	2.4860	78.4	(1,-2,1,2)
36.15	2.4849	100.0	(2,-1,-1,2)
36.90	2.4362	1.6	(0,2,-2,1)
36.92	2.4348	3.1	(2,0,-2,1)
37.54	2.3956	75.4	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.37567

eV/atom

Energy/atom

-27.95725

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9572

eV/atom

Volume/atom

21.59

Å³

c/a Ratio

1.6486

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

1.4858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.756%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2187

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.036

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252245

Reference Citation

The crystal structure and related material properties of ThTiNb5Sn6 were obtained from the Materials Project database (MP-ID: mp-3252245, 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_ThTiNb5Sn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81264237
_cell_length_b   5.81610227
_cell_length_c   9.58248754
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98031212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThTiNb5Sn6
_chemical_formula_sum   'Th1 Ti1 Nb5 Sn6'
_cell_volume   280.60839370
_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
  Th  Th0  1  0.00000000  0.00000000  0.00105779  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.75033331  1.0
  Nb  Nb2  1  0.00000000  0.50000000  0.74987371  1.0
  Nb  Nb3  1  0.50000000  0.50000000  0.74987371  1.0
  Nb  Nb4  1  0.00000000  0.50000000  0.24921803  1.0
  Nb  Nb5  1  0.50000000  0.50000000  0.24921803  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.25057250  1.0
  Sn  Sn7  1  0.66515982  0.33031765  0.50050970  1.0
  Sn  Sn8  1  0.33484018  0.66968235  0.50050970  1.0
  Sn  Sn9  1  0.66554436  0.33108871  0.99832781  1.0
  Sn  Sn10  1  0.33445564  0.66891129  0.99832781  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.66285831  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.33932159  1.0

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