Sc8Ta11Si16Tc

High-Entropy Materials HEA

MP-ID: mp-3295564 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sc8Ta11Si16Tc

MP-ID

mp-3295564

Elements

Sites

Density

8.1161

g/cm³

Volume

592.81

Å³

Cell a

6.8487

Cell b

6.8485

Cell c

12.6391

α Angle

90.22

β Angle

89.93

γ Angle

89.96

Space Group

Point Group

Crystal System

Triclinic

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
6.99	12.6390	6.6	(0,0,1)
12.93	6.8487	2.0	(1,0,0)
12.93	6.8484	2.0	(0,1,0)
14.01	6.3195	1.9	(0,0,2)
14.69	6.0311	48.3	(0,1,-1)
14.70	6.0245	38.9	(1,0,1)
14.72	6.0185	62.3	(1,0,-1)
14.74	6.0115	49.7	(0,1,1)
18.31	4.8443	100.0	(1,1,0)
18.33	4.8410	96.7	(1,-1,0)
19.07	4.6533	17.1	(0,1,-2)
19.10	4.6472	10.0	(1,0,2)
19.12	4.6417	22.9	(1,0,-2)
19.15	4.6354	16.5	(0,1,2)
19.61	4.5263	26.8	(1,1,-1)
19.61	4.5262	28.3	(1,-1,1)
19.64	4.5206	18.4	(1,1,1)
19.66	4.5154	18.6	(1,-1,-1)
23.10	3.8497	22.9	(1,-1,2)
23.11	3.8482	23.0	(1,1,-2)
23.16	3.8411	12.5	(1,1,2)
23.18	3.8364	12.8	(1,-1,-2)
24.77	3.5946	9.8	(0,1,-3)
24.80	3.5903	7.5	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.80594

eV/atom

Energy/atom

-22.80713

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8071

eV/atom

Volume/atom

16.47

Å³

c/a Ratio

1.8455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6149

J/mol·K

Ω Parameter

0.4790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2346

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.676

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295564

Reference Citation

The crystal structure and related material properties of Sc8Ta11Si16Tc were obtained from the Materials Project database (MP-ID: mp-3295564, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc8Ta11Si16Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84873477
_cell_length_b   6.84846343
_cell_length_c   12.63907726
_cell_angle_alpha   90.22203480
_cell_angle_beta   89.93202391
_cell_angle_gamma   89.96134987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Ta11Si16Tc
_chemical_formula_sum   'Sc8 Ta11 Si16 Tc1'
_cell_volume   592.80954882
_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  0.00076683  0.66126656  0.03266184  1.0
  Sc  Sc1  1  0.83954354  0.50360704  0.28130483  1.0
  Sc  Sc2  1  0.16042024  0.49994006  0.78112023  1.0
  Sc  Sc3  1  0.50139625  0.84023130  0.71741554  1.0
  Sc  Sc4  1  0.49792413  0.15945466  0.21973923  1.0
  Sc  Sc5  1  0.99954469  0.34161521  0.52981642  1.0
  Sc  Sc6  1  0.65984467  0.00135452  0.96924431  1.0
  Sc  Sc7  1  0.34028281  0.99966131  0.46904304  1.0
  Ta  Ta8  1  0.32914884  0.32933318  0.00007311  1.0
  Ta  Ta9  1  0.17250896  0.82995140  0.25035517  1.0
  Ta  Ta10  1  0.82950217  0.17163865  0.74918001  1.0
  Ta  Ta11  1  0.67220322  0.66761176  0.50001893  1.0
  Ta  Ta12  1  0.00538571  0.15024074  0.12650962  1.0
  Ta  Ta13  1  0.34862277  0.50490655  0.37670104  1.0
  Ta  Ta14  1  0.65093476  0.49353334  0.87674914  1.0
  Ta  Ta15  1  0.50954911  0.34639985  0.62178528  1.0
  Ta  Ta16  1  0.49436055  0.65321430  0.12498471  1.0
  Ta  Ta17  1  0.99516829  0.84867611  0.62695200  1.0
  Ta  Ta18  1  0.15079118  0.00649272  0.87325115  1.0
  Si  Si19  1  0.30102440  0.95614624  0.06313222  1.0
  Si  Si20  1  0.54780970  0.80136692  0.31536429  1.0
  Si  Si21  1  0.45591550  0.19835505  0.81285446  1.0
  Si  Si22  1  0.80126251  0.54475403  0.68694511  1.0
  Si  Si23  1  0.19916703  0.45514442  0.18757666  1.0
  Si  Si24  1  0.70178178  0.04072419  0.56056928  1.0
  Si  Si25  1  0.95575195  0.30223127  0.93703507  1.0
  Si  Si26  1  0.04163859  0.70571150  0.43648017  1.0
  Si  Si27  1  0.70457569  0.36075689  0.07228303  1.0
  Si  Si28  1  0.13127434  0.20165891  0.32159444  1.0
  Si  Si29  1  0.86028437  0.79481381  0.82142362  1.0
  Si  Si30  1  0.20603822  0.14031102  0.67778462  1.0
  Si  Si31  1  0.79569896  0.86339435  0.18107949  1.0
  Si  Si32  1  0.29388495  0.63666551  0.57045735  1.0
  Si  Si33  1  0.36124479  0.70631612  0.92912543  1.0
  Si  Si34  1  0.64004247  0.28875264  0.42649950  1.0
  Tc  Tc35  1  0.84470503  0.99376588  0.37288865  1.0

Get direct link