Sc10Sn6AsH

高熵材料 HEA

MP-ID: mp-3294051 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Sc10Sn6AsH

MP-ID

mp-3294051

Elements

Sites

Density

5.3020

g/cm³

Volume

387.65

Å³

Cell a

8.5126

Cell b

8.5126

Cell c

6.1772

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
12.01	7.3721	3.7	(1,0,-1,0)
18.74	4.7348	1.7	(1,-1,0,1)
18.74	4.7348	3.4	(1,0,-1,1)
20.87	4.2563	7.5	(2,-1,-1,0)
24.14	3.6861	17.8	(2,0,-2,0)
25.41	3.5049	60.8	(2,-1,-1,1)
28.19	3.1653	1.5	(2,-2,0,1)
28.91	3.0886	30.6	(0,0,0,2)
32.12	2.7864	5.2	(3,-1,-2,0)
35.34	2.5400	100.0	(3,-1,-2,1)
35.93	2.4998	84.2	(2,-1,-1,2)
36.57	2.4574	17.7	(3,-3,0,0)
36.57	2.4574	35.4	(3,0,-3,0)
38.01	2.3674	13.7	(2,0,-2,2)
43.76	2.0689	1.1	(2,-3,1,2)
43.76	2.0689	2.2	(3,-1,-2,2)
44.30	2.0447	6.1	(4,-1,-3,0)
45.06	2.0121	14.9	(4,-2,-2,1)
46.80	1.9411	21.8	(4,-3,-1,1)
46.80	1.9411	21.8	(4,-1,-3,1)
47.27	1.9230	5.9	(3,0,-3,2)
49.15	1.8536	11.3	(2,-1,-1,3)
52.20	1.7524	11.6	(4,-2,-2,2)
53.77	1.7049	5.3	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.85376

eV/atom

Energy/atom

-16.44402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4440

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

0.7257

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.000

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

0.5319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3334

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.610

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294051

Reference Citation

The crystal structure and related material properties of Sc10Sn6AsH were obtained from the Materials Project database (MP-ID: mp-3294051, 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_Sc10Sn6AsH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51258187
_cell_length_b   8.51258250
_cell_length_c   6.17718305
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc10Sn6AsH
_chemical_formula_sum   'Sc10 Sn6 As1 H1'
_cell_volume   387.65350520
_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  0.75466525  0.75466525  0.75908443  1.0
  Sc  Sc5  1  0.24533475  1.00000000  0.75908443  1.0
  Sc  Sc6  1  1.00000000  0.24533475  0.75908443  1.0
  Sc  Sc7  1  0.24533475  0.24533475  0.24091557  1.0
  Sc  Sc8  1  0.75466525  0.00000000  0.24091557  1.0
  Sc  Sc9  1  0.00000000  0.75466525  0.24091557  1.0
  Sn  Sn10  1  0.39534071  0.39534071  0.75131851  1.0
  Sn  Sn11  1  0.60465929  0.00000000  0.75131851  1.0
  Sn  Sn12  1  0.00000000  0.60465929  0.75131851  1.0
  Sn  Sn13  1  0.60465929  0.60465929  0.24868149  1.0
  Sn  Sn14  1  0.39534071  1.00000000  0.24868149  1.0
  Sn  Sn15  1  1.00000000  0.39534071  0.24868149  1.0
  As  As16  1  0.00000000  0.00000000  0.50000000  1.0
  H  H17  1  0.00000000  0.00000000  0.00000000  1.0

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