ScPa6TiSn10

高熵材料 HEA

MP-ID: mp-3295964 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

ScPa6TiSn10

MP-ID

mp-3295964

Elements

Sites

Density

9.8343

g/cm³

Volume

450.18

Å³

Cell a

9.1937

Cell b

9.1937

Cell c

6.1500

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.11	7.9620	10.6	(1,0,-1,0)
19.31	4.5969	10.4	(2,-1,-1,0)
22.33	3.9810	2.5	(2,0,-2,0)
24.17	3.6820	29.2	(2,-1,-1,1)
29.04	3.0750	27.4	(0,0,0,2)
29.69	3.0094	4.5	(2,1,-3,0)
29.69	3.0094	4.5	(3,-1,-2,0)
33.14	2.7031	92.2	(3,-1,-2,1)
33.77	2.6540	31.3	(0,3,-3,0)
33.77	2.6540	62.5	(3,0,-3,0)
35.11	2.5559	100.0	(2,-1,-1,2)
36.94	2.4336	3.1	(0,2,-2,2)
36.94	2.4336	6.2	(2,0,-2,2)
40.87	2.2083	1.6	(1,3,-4,0)
40.87	2.2083	3.2	(4,-1,-3,0)
41.96	2.1530	5.9	(2,2,-4,1)
41.96	2.1530	2.9	(4,-2,-2,1)
43.55	2.0783	6.5	(1,3,-4,1)
43.55	2.0783	32.4	(4,-1,-3,1)
45.13	2.0092	14.0	(3,0,-3,2)
48.63	1.8723	4.7	(2,-1,-1,3)
49.51	1.8410	15.3	(2,2,-4,2)
49.51	1.8410	7.7	(4,-2,-2,2)
52.24	1.7510	7.6	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-0.38418

eV/atom

Energy/atom

-41.10275

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.1028

eV/atom

Volume/atom

25.01

Å³

c/a Ratio

0.6689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8442

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

1.5474

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2371

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.008

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295964

Reference Citation

The crystal structure and related material properties of ScPa6TiSn10 were obtained from the Materials Project database (MP-ID: mp-3295964, 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_ScPa6TiSn10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19374138
_cell_length_b   9.19374274
_cell_length_c   6.14995781
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999151
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPa6TiSn10
_chemical_formula_sum   'Sc1 Pa6 Ti1 Sn10'
_cell_volume   450.18128410
_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  0.50000000  1.0
  Pa  Pa1  1  0.61479564  0.00000000  0.74756322  1.0
  Pa  Pa2  1  0.38520436  1.00000000  0.25243678  1.0
  Pa  Pa3  1  0.00000000  0.61479564  0.74756322  1.0
  Pa  Pa4  1  1.00000000  0.38520436  0.25243678  1.0
  Pa  Pa5  1  0.38520436  0.38520436  0.74756322  1.0
  Pa  Pa6  1  0.61479564  0.61479564  0.25243678  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn8  1  0.26814390  0.00000000  0.75615249  1.0
  Sn  Sn9  1  0.73185610  1.00000000  0.24384751  1.0
  Sn  Sn10  1  0.00000000  0.26814390  0.75615249  1.0
  Sn  Sn11  1  1.00000000  0.73185610  0.24384751  1.0
  Sn  Sn12  1  0.73185610  0.73185610  0.75615249  1.0
  Sn  Sn13  1  0.26814390  0.26814390  0.24384751  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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