Sc4GaSi7Tc6

高熵材料 HEA

MP-ID: mp-3295615 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Sc4GaSi7Tc6

MP-ID

mp-3295615

Elements

Sites

Density

6.3172

g/cm³

Volume

543.67

Å³

Cell a

6.5909

Cell b

6.6418

Cell c

12.4194

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
7.12	12.4194	3.8	(0,0,1)
14.26	6.2097	33.6	(0,0,2)
15.13	5.8569	52.9	(0,1,1)
18.97	4.6784	22.0	(1,1,0)
23.81	3.7366	1.1	(1,1,2)
25.35	3.5132	8.3	(0,1,3)
26.85	3.3209	1.2	(0,2,0)
27.06	3.2955	8.5	(2,0,0)
28.01	3.1852	2.8	(2,0,1)
28.75	3.1049	3.3	(0,0,4)
28.80	3.1003	54.6	(1,1,3)
30.13	2.9657	36.2	(1,2,0)
30.28	2.9521	18.8	(2,1,0)
30.53	2.9284	7.6	(0,2,2)
30.71	2.9109	2.7	(2,0,2)
31.00	2.8846	4.1	(1,2,1)
31.14	2.8720	8.7	(2,1,1)
33.48	2.6762	2.9	(1,2,2)
33.61	2.6661	2.7	(2,1,2)
34.80	2.5783	30.1	(2,0,3)
36.16	2.4839	2.0	(0,0,5)
37.30	2.4109	100.0	(1,2,3)
37.42	2.4036	93.8	(2,1,3)
38.49	2.3392	7.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.76958

eV/atom

Energy/atom

-16.00519

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0052

eV/atom

Volume/atom

15.10

Å³

c/a Ratio

1.8843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.389

Element Family

Metalloid-Nonmetal

Solute Fraction

0.611

Interstitial Fraction

0.389

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2283

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2122

J/mol·K

Ω Parameter

1.1579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2228

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295615

Reference Citation

The crystal structure and related material properties of Sc4GaSi7Tc6 were obtained from the Materials Project database (MP-ID: mp-3295615, 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_Sc4GaSi7Tc6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59091725
_cell_length_b   6.64182068
_cell_length_c   12.41940307
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4GaSi7Tc6
_chemical_formula_sum   'Sc8 Ga2 Si14 Tc12'
_cell_volume   543.66794476
_cell_formula_units_Z   2
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  0.49014984  0.33428245  0.09208355  1.0
  Sc  Sc1  1  0.99014984  0.16571755  0.40791645  1.0
  Sc  Sc2  1  0.50774987  0.67032402  0.59274557  1.0
  Sc  Sc3  1  0.00774987  0.82967598  0.90725443  1.0
  Sc  Sc4  1  0.50774987  0.67032402  0.90725443  1.0
  Sc  Sc5  1  0.00774987  0.82967598  0.59274557  1.0
  Sc  Sc6  1  0.49014984  0.33428245  0.40791645  1.0
  Sc  Sc7  1  0.99014984  0.16571755  0.09208355  1.0
  Ga  Ga8  1  0.52237183  0.35793236  0.75000000  1.0
  Ga  Ga9  1  0.02237183  0.14206764  0.75000000  1.0
  Si  Si10  1  0.66271137  0.04716106  0.54806441  1.0
  Si  Si11  1  0.16271137  0.45283894  0.95193559  1.0
  Si  Si12  1  0.34139675  0.94972724  0.05127107  1.0
  Si  Si13  1  0.84139675  0.55027276  0.44872893  1.0
  Si  Si14  1  0.34139675  0.94972724  0.44872893  1.0
  Si  Si15  1  0.84139675  0.55027276  0.05127107  1.0
  Si  Si16  1  0.66271137  0.04716106  0.95193559  1.0
  Si  Si17  1  0.16271137  0.45283894  0.54806441  1.0
  Si  Si18  1  0.47591513  0.63819441  0.25000000  1.0
  Si  Si19  1  0.97591513  0.86180559  0.25000000  1.0
  Si  Si20  1  0.80459017  0.63543089  0.75000000  1.0
  Si  Si21  1  0.30459017  0.86456911  0.75000000  1.0
  Si  Si22  1  0.19406692  0.35612364  0.25000000  1.0
  Si  Si23  1  0.69406692  0.14387636  0.25000000  1.0
  Tc  Tc24  1  0.82459117  0.35521945  0.61085037  1.0
  Tc  Tc25  1  0.32459117  0.14478055  0.88914963  1.0
  Tc  Tc26  1  0.18111767  0.64674463  0.12575258  1.0
  Tc  Tc27  1  0.68111767  0.85325537  0.37424742  1.0
  Tc  Tc28  1  0.18111767  0.64674463  0.37424742  1.0
  Tc  Tc29  1  0.68111767  0.85325537  0.12575258  1.0
  Tc  Tc30  1  0.82459117  0.35521945  0.88914963  1.0
  Tc  Tc31  1  0.32459117  0.14478055  0.61085037  1.0
  Tc  Tc32  1  0.66203025  0.97839522  0.75000000  1.0
  Tc  Tc33  1  0.16203025  0.52160478  0.75000000  1.0
  Tc  Tc34  1  0.32559134  0.01193303  0.25000000  1.0
  Tc  Tc35  1  0.82559134  0.48806697  0.25000000  1.0

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