Sc2AlSnPd2

高熵材料 HEA

MP-ID: mp-3295934 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc2AlSnPd2

MP-ID

mp-3295934

Elements

Sites

Density

6.7467

g/cm³

Volume

331.12

Å³

Cell a

7.4702

Cell b

7.4967

Cell c

6.8194

α Angle

90.00

β Angle

90.00

γ Angle

119.88

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
12.98	6.8194	6.6	(0,0,1)
13.62	6.5000	3.4	(0,1,0)
13.67	6.4770	3.0	(1,-1,0)
13.67	6.4769	3.0	(1,0,0)
18.86	4.7052	7.6	(0,1,-1)
18.86	4.7049	7.8	(0,1,1)
18.90	4.6964	21.0	(1,-1,1)
18.90	4.6963	21.0	(1,0,-1)
18.90	4.6962	21.2	(1,-1,-1)
18.90	4.6962	21.2	(1,0,1)
23.74	3.7483	48.3	(1,-2,0)
23.74	3.7483	48.3	(1,1,0)
23.82	3.7351	56.8	(2,-1,0)
26.13	3.4097	45.6	(0,0,2)
27.15	3.2849	3.2	(1,-2,1)
27.15	3.2849	3.2	(1,1,-1)
27.15	3.2848	3.2	(1,-2,-1)
27.15	3.2847	3.2	(1,1,1)
27.22	3.2759	10.0	(2,-1,1)
27.22	3.2759	10.0	(2,-1,-1)
29.58	3.0195	16.4	(0,1,-2)
29.59	3.0194	16.4	(0,1,2)
29.61	3.0172	16.6	(1,-1,2)
29.61	3.0172	16.6	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.88780

eV/atom

Energy/atom

-17.58716

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5872

eV/atom

Volume/atom

18.40

Å³

c/a Ratio

0.9129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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 · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.2742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.083%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3575

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295934

Reference Citation

The crystal structure and related material properties of Sc2AlSnPd2 were obtained from the Materials Project database (MP-ID: mp-3295934, 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_Sc2AlSnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47015517
_cell_length_b   7.49674316
_cell_length_c   6.81937938
_cell_angle_alpha   90.00250785
_cell_angle_beta   89.99982251
_cell_angle_gamma   119.88350686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlSnPd2
_chemical_formula_sum   'Sc6 Al3 Sn3 Pd6'
_cell_volume   331.12070980
_cell_formula_units_Z   3
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  0.39408470  0.99973009  0.25006013  1.0
  Sc  Sc1  1  0.60464011  0.60620966  0.25383483  1.0
  Sc  Sc2  1  0.99899341  0.39413648  0.25390767  1.0
  Sc  Sc3  1  0.39435669  0.00026976  0.74994377  1.0
  Sc  Sc4  1  0.60485388  0.60586822  0.74609423  1.0
  Sc  Sc5  1  0.99843180  0.39378559  0.74616694  1.0
  Al  Al6  1  0.73430188  0.99999831  0.00000480  1.0
  Al  Al7  1  0.27627200  0.27283993  0.50001917  1.0
  Al  Al8  1  0.00343352  0.72716268  0.49998885  1.0
  Sn  Sn9  1  0.99412824  0.72427704  0.00001721  1.0
  Sn  Sn10  1  0.26985053  0.27571597  0.99998546  1.0
  Sn  Sn11  1  0.71958495  0.00000431  0.49999628  1.0
  Pd  Pd12  1  0.34610078  0.67955901  0.99961684  1.0
  Pd  Pd13  1  0.32130558  0.65555870  0.50040929  1.0
  Pd  Pd14  1  0.66653282  0.32043048  0.00037551  1.0
  Pd  Pd15  1  0.66576249  0.34446104  0.49957922  1.0
  Pd  Pd16  1  0.00370034  0.00002302  0.26391038  1.0
  Pd  Pd17  1  0.00366626  0.99996971  0.73608943  1.0

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