Sc22Tc5Sn2Ir

高熵材料 HEA

MP-ID: mp-3296214 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc22Tc5Sn2Ir

MP-ID

mp-3296214

Elements

Sites

Density

4.9595

g/cm³

Volume

639.06

Å³

Cell a

9.5155

Cell b

9.7513

Cell c

9.7513

α Angle

58.41

β Angle

60.80

γ Angle

60.80

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.21	7.8902	4.9	(1,0,0)
13.16	6.7284	2.6	(1,1,0)
18.65	4.7577	1.8	(0,1,-1)
21.81	4.0743	3.2	(2,1,0)
22.54	3.9451	75.2	(2,0,0)
25.24	3.5290	10.3	(0,2,2)
26.49	3.3642	12.7	(2,2,0)
28.28	3.1562	1.8	(1,3,1)
28.85	3.0947	1.2	(0,2,-1)
29.41	3.0369	6.3	(2,3,1)
29.69	3.0091	1.1	(1,2,-1)
32.34	2.7680	1.5	(3,3,2)
33.10	2.7066	4.9	(0,3,2)
34.09	2.6301	18.3	(3,0,0)
34.58	2.5942	6.3	(3,2,0)
36.91	2.4350	100.0	(2,4,2)
37.82	2.3789	25.1	(0,2,-2)
37.82	2.3789	25.1	(4,2,2)
38.26	2.3527	4.0	(0,3,3)
38.26	2.3526	3.9	(1,4,2)
38.26	2.3526	1.3	(1,-3,-1)
39.14	2.3018	3.5	(2,4,1)
39.57	2.2776	1.8	(1,3,-1)
40.21	2.2428	2.8	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.34039

eV/atom

Energy/atom

-16.42178

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4218

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

1.0248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0123

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 · 0.733

Element Family

3d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8173

J/mol·K

Ω Parameter

1.1738

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2668

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5915

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfobm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296214

Reference Citation

The crystal structure and related material properties of Sc22Tc5Sn2Ir were obtained from the Materials Project database (MP-ID: mp-3296214, 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_Sc22Tc5Sn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51545720
_cell_length_b   9.75129547
_cell_length_c   9.75129582
_cell_angle_alpha   58.40625953
_cell_angle_beta   60.79686935
_cell_angle_gamma   60.79686757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc22Tc5Sn2Ir
_chemical_formula_sum   'Sc22 Tc5 Sn2 Ir1'
_cell_volume   639.06183445
_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  0.80671708  0.80671708  0.19328292  1.0
  Sc  Sc1  1  0.19328292  0.80671708  0.19328292  1.0
  Sc  Sc2  1  0.80241868  0.19758132  0.19758132  1.0
  Sc  Sc3  1  0.19328292  0.19328292  0.80671708  1.0
  Sc  Sc4  1  0.80671708  0.19328292  0.80671708  1.0
  Sc  Sc5  1  0.19758132  0.80241868  0.80241868  1.0
  Sc  Sc6  1  0.62092447  0.60421709  0.15393196  1.0
  Sc  Sc7  1  0.62092447  0.15393196  0.60421709  1.0
  Sc  Sc8  1  0.15393196  0.62092447  0.62092447  1.0
  Sc  Sc9  1  0.60421709  0.62092447  0.62092447  1.0
  Sc  Sc10  1  0.37907553  0.39578291  0.84606804  1.0
  Sc  Sc11  1  0.37907553  0.84606804  0.39578291  1.0
  Sc  Sc12  1  0.84606804  0.37907553  0.37907553  1.0
  Sc  Sc13  1  0.39578291  0.37907553  0.37907553  1.0
  Sc  Sc14  1  0.83288621  0.86310606  0.47111953  1.0
  Sc  Sc15  1  0.83288621  0.47111953  0.86310606  1.0
  Sc  Sc16  1  0.47111953  0.83288621  0.83288621  1.0
  Sc  Sc17  1  0.86310606  0.83288621  0.83288621  1.0
  Sc  Sc18  1  0.16711379  0.13689394  0.52888047  1.0
  Sc  Sc19  1  0.16711379  0.52888047  0.13689394  1.0
  Sc  Sc20  1  0.52888047  0.16711379  0.16711379  1.0
  Sc  Sc21  1  0.13689394  0.16711379  0.16711379  1.0
  Tc  Tc22  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc23  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc24  1  0.50000000  0.00000000  0.50000000  1.0
  Tc  Tc25  1  0.50000000  0.50000000  0.00000000  1.0
  Tc  Tc26  1  0.00000000  0.50000000  0.00000000  1.0
  Sn  Sn27  1  0.00000000  0.50000000  0.50000000  1.0
  Sn  Sn28  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir29  1  0.50000000  0.50000000  0.50000000  1.0

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