Sc6NiTe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10446 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc6NiTe2

MP-ID

mp-10446

Elements

Sites

Density

4.9462

g/cm³

Volume

195.93

Å³

Cell a

7.7567

Cell b

7.7567

Cell c

3.7603

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
13.18	6.7175	2.4	(1,-1,0,0)
13.18	6.7175	4.9	(1,0,-1,0)
22.93	3.8784	78.5	(2,-1,-1,0)
22.93	3.8784	39.3	(1,1,-2,0)
23.66	3.7603	26.1	(0,0,0,1)
26.54	3.3588	1.7	(2,0,-2,0)
27.18	3.2812	13.7	(1,-1,0,1)
27.18	3.2812	27.5	(1,0,-1,1)
33.18	2.6997	100.0	(2,-1,-1,1)
33.18	2.6997	50.0	(1,1,-2,1)
35.35	2.5390	10.0	(2,-3,1,0)
35.35	2.5390	20.0	(3,-2,-1,0)
35.35	2.5390	10.0	(3,-1,-2,0)
35.35	2.5390	20.0	(2,1,-3,0)
35.85	2.5050	46.8	(2,-2,0,1)
35.85	2.5050	93.7	(2,0,-2,1)
40.28	2.2392	33.9	(3,-3,0,0)
40.28	2.2392	67.8	(3,0,-3,0)
42.98	2.1042	18.0	(2,-3,1,1)
42.98	2.1042	54.1	(3,-1,-2,1)
42.98	2.1042	36.1	(2,1,-3,1)
46.85	1.9392	8.7	(2,-4,2,0)
46.85	1.9392	8.7	(4,-2,-2,0)
46.85	1.9392	8.7	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.78106

eV/atom

Energy/atom

-6.34346

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3127

eV/atom

Volume/atom

21.77

Å³

c/a Ratio

0.4848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9298

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004750

μB/Å³

Elastic Properties

K_VRH

71.461

GPa

G_VRH

15.210

GPa

Young's Modulus E

42.607

GPa

Poisson Ratio ν

0.401

Pugh Ratio K/G

4.698

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

860.842

Lame λ

61.321

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.8362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3231

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

860.8420

Homogeneous Poisson ν

0.4010

Debye Temperature

256.3

Sound Velocity

1,985.3

m/s

Homogeneity

0.4010

Related Tasks

Related computation task IDs (5)

aaadndcs aaadsnmu aaaemhjn aaaeuano aaafxdik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10446

Reference Citation

The crystal structure and related material properties of Sc6NiTe2 were obtained from the Materials Project database (MP-ID: mp-10446, 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_Sc6NiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75673557
_cell_length_b   7.75673620
_cell_length_c   3.76029828
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00004208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6NiTe2
_chemical_formula_sum   'Sc6 Ni1 Te2'
_cell_volume   195.93442737
_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  0.23662452  0.00000000  0.50000000  1.0
  Sc  Sc1  1  0.76337448  0.76337548  0.50000000  1.0
  Sc  Sc2  1  0.00000000  0.23662452  0.50000000  1.0
  Sc  Sc3  1  0.60833400  -0.00000000  0.00000000  1.0
  Sc  Sc4  1  0.39166600  0.39166600  -0.00000000  1.0
  Sc  Sc5  1  -0.00000000  0.60833400  0.00000000  1.0
  Ni  Ni6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Te  Te7  1  0.33333300  0.66666700  0.50000000  1.0
  Te  Te8  1  0.66666700  0.33333300  0.50000000  1.0

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