Sc3InN

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31055 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sc3InN

MP-ID

mp-31055

Elements

Sites

Density

4.9209

g/cm³

Volume

88.98

Å³

Cell a

4.4645

Cell b

4.4645

Cell c

4.4645

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
19.89	4.4645	10.8	(0,1,0)
19.89	4.4645	5.4	(1,0,0)
28.27	3.1569	11.4	(0,1,1)
28.27	3.1569	22.7	(1,1,0)
34.81	2.5776	100.0	(1,1,1)
40.41	2.2322	40.0	(0,2,0)
40.41	2.2322	20.0	(2,0,0)
45.43	1.9966	6.2	(1,2,0)
45.43	1.9966	3.1	(2,1,0)
50.05	1.8226	9.0	(1,2,1)
50.05	1.8226	4.5	(2,1,1)
58.47	1.5784	12.3	(0,2,2)
58.47	1.5784	24.7	(2,2,0)
62.40	1.4882	1.3	(1,2,2)
62.40	1.4882	2.6	(2,2,1)
66.19	1.4118	1.9	(0,3,1)
66.19	1.4118	1.9	(1,3,0)
66.19	1.4118	1.9	(3,1,0)
69.88	1.3461	23.6	(1,3,1)
69.88	1.3461	11.8	(3,1,1)
73.48	1.2888	11.9	(2,2,2)
80.50	1.1932	2.2	(1,3,2)
80.50	1.1932	2.2	(2,3,1)
80.50	1.1932	2.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.19004

eV/atom

Energy/atom

-7.20901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4475

eV/atom

Volume/atom

17.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

96.711

GPa

G_VRH

74.295

GPa

Young's Modulus E

177.446

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.302

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.010

Lame λ

47.181

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6507

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-71.019

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmsmo aaadsvwl aaaegzab aaaeujvn aaafiiag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31055

Reference Citation

The crystal structure and related material properties of Sc3InN were obtained from the Materials Project database (MP-ID: mp-31055, 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_Sc3InN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46445515
_cell_length_b   4.46445824
_cell_length_c   4.46445824
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3InN
_chemical_formula_sum   'Sc3 In1 N1'
_cell_volume   88.98278502
_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  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc2  1  -0.00000000  0.50000000  0.50000000  1.0
  In  In3  1  0.00000000  -0.00000000  -0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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