Sc6Te2Rh

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31072 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc6Te2Rh

MP-ID

mp-31072

Elements

Sites

Density

5.2205

g/cm³

Volume

199.70

Å³

Cell a

7.7875

Cell b

7.7875

Cell c

3.8024

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

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
22.84	3.8938	44.3	(1,-2,1,0)
22.84	3.8937	88.6	(2,-1,-1,0)
23.40	3.8024	13.1	(0,0,0,1)
26.92	3.3123	43.8	(1,-1,0,1)
26.92	3.3122	21.9	(1,0,-1,1)
32.92	2.7204	33.3	(1,-2,1,1)
32.92	2.7204	66.6	(2,-1,-1,1)
35.21	2.5491	12.5	(2,-3,1,0)
35.21	2.5491	12.5	(3,-2,-1,0)
35.21	2.5491	6.3	(3,-1,-2,0)
35.21	2.5491	6.3	(2,1,-3,0)
35.58	2.5229	100.0	(2,-2,0,1)
35.58	2.5229	50.0	(2,0,-2,1)
40.11	2.2481	34.4	(3,-3,0,0)
40.11	2.2481	34.4	(0,3,-3,0)
40.11	2.2481	34.4	(3,0,-3,0)
42.70	2.1173	40.2	(2,-3,1,1)
42.70	2.1173	20.1	(3,-2,-1,1)
42.70	2.1173	20.1	(1,2,-3,1)
42.71	2.1173	40.2	(3,-1,-2,1)
46.65	1.9469	9.2	(2,-4,2,0)
46.65	1.9469	9.2	(4,-2,-2,0)
46.65	1.9469	9.2	(2,2,-4,0)
46.95	1.9352	1.5	(3,-3,0,1)

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Energy Properties

Formation Energy/atom

-0.79500

eV/atom

Energy/atom

-6.53342

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-16.7896

eV/atom

Volume/atom

22.19

Å³

c/a Ratio

0.4883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1581

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005800

μB/Å³

Elastic Properties

K_VRH

72.813

GPa

G_VRH

302.329

GPa

Young's Modulus E

380.441

GPa

Poisson Ratio ν

-0.371

Pugh Ratio K/G

0.241

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.895

Lame λ

-128.740

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

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

0.7521

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3803

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbrb aaadsrkp aaaelyzj aaaeuafx aaafxdfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31072

Reference Citation

The crystal structure and related material properties of Sc6Te2Rh were obtained from the Materials Project database (MP-ID: mp-31072, 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_Sc6Te2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78747728
_cell_length_b   7.78753396
_cell_length_c   3.80242290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00024891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Te2Rh
_chemical_formula_sum   'Sc6 Te2 Rh1'
_cell_volume   199.70397328
_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  0.24053524  0.00000065  0.00000000  1.0
  Sc  Sc1  1  0.75946476  0.75946641  0.00000000  1.0
  Sc  Sc2  1  -0.00000000  0.24053456  0.00000000  1.0
  Sc  Sc3  1  0.60881838  -0.00000042  0.50000000  1.0
  Sc  Sc4  1  0.39118162  0.39118120  0.50000000  1.0
  Sc  Sc5  1  -0.00000000  0.60881563  0.50000000  1.0
  Te  Te6  1  0.66666722  0.33333405  0.00000000  1.0
  Te  Te7  1  0.33333278  0.66666783  0.00000000  1.0
  Rh  Rh8  1  -0.00000000  0.00000009  0.50000000  1.0

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