Sc10Sn6PH

高熵材料 HEA

MP-ID: mp-3295917 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Sc10Sn6PH

MP-ID

mp-3295917

Elements

Sites

Density

5.1711

g/cm³

Volume

383.35

Å³

Cell a

8.4888

Cell b

8.4888

Cell c

6.1429

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
12.04	7.3516	3.8	(1,0,-1,0)
12.04	7.3516	7.7	(1,-1,0,0)
20.93	4.2444	4.1	(1,1,-2,0)
20.93	4.2444	8.2	(2,-1,-1,0)
24.21	3.6758	4.2	(2,0,-2,0)
24.21	3.6758	8.5	(2,-2,0,0)
25.51	3.4920	19.7	(1,1,-2,1)
25.51	3.4920	39.4	(2,-1,-1,1)
29.07	3.0714	34.5	(0,0,0,2)
32.22	2.7786	4.9	(3,-1,-2,0)
32.22	2.7786	4.9	(3,-2,-1,0)
35.46	2.5317	100.0	(3,-1,-2,1)
36.10	2.4883	47.5	(2,-1,-1,2)
36.10	2.4883	23.7	(1,-2,1,2)
36.67	2.4505	14.8	(3,0,-3,0)
36.67	2.4505	29.5	(3,-3,0,0)
38.18	2.3569	19.0	(2,0,-2,2)
44.43	2.0390	3.1	(4,-1,-3,0)
44.43	2.0390	6.1	(4,-3,-1,0)
45.20	2.0059	5.1	(2,2,-4,1)
45.20	2.0059	10.2	(4,-2,-2,1)
46.95	1.9351	21.0	(4,-1,-3,1)
46.95	1.9351	21.0	(4,-3,-1,1)
47.46	1.9156	2.4	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.87983

eV/atom

Energy/atom

-16.15311

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1531

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

0.7236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.056

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

0.3208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.737%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3343

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295917

Reference Citation

The crystal structure and related material properties of Sc10Sn6PH were obtained from the Materials Project database (MP-ID: mp-3295917, 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_Sc10Sn6PH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48883700
_cell_length_b   8.48883620
_cell_length_c   6.14288146
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc10Sn6PH
_chemical_formula_sum   'Sc10 Sn6 P1 H1'
_cell_volume   383.35325153
_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  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc1  1  0.33333300  0.66666700  0.00000000  1.0
  Sc  Sc2  1  0.33333300  0.66666700  0.50000000  1.0
  Sc  Sc3  1  0.66666700  0.33333300  0.50000000  1.0
  Sc  Sc4  1  0.75885839  0.75885839  0.75331203  1.0
  Sc  Sc5  1  0.24114161  1.00000000  0.75331203  1.0
  Sc  Sc6  1  1.00000000  0.24114161  0.75331203  1.0
  Sc  Sc7  1  0.24114161  0.24114161  0.24668797  1.0
  Sc  Sc8  1  0.75885839  0.00000000  0.24668797  1.0
  Sc  Sc9  1  0.00000000  0.75885839  0.24668797  1.0
  Sn  Sn10  1  0.39603255  0.39603255  0.75155879  1.0
  Sn  Sn11  1  0.60396745  1.00000000  0.75155879  1.0
  Sn  Sn12  1  1.00000000  0.60396745  0.75155879  1.0
  Sn  Sn13  1  0.60396745  0.60396745  0.24844121  1.0
  Sn  Sn14  1  0.39603255  0.00000000  0.24844121  1.0
  Sn  Sn15  1  0.00000000  0.39603255  0.24844121  1.0
  P  P16  1  0.00000000  0.00000000  0.50000000  1.0
  H  H17  1  0.00000000  0.00000000  0.00000000  1.0

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