Y4Si8Tc5Ru

高熵材料 HEA

MP-ID: mp-3295971 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y4Si8Tc5Ru

MP-ID

mp-3295971

Elements

Sites

Density

6.7016

g/cm³

Volume

290.25

Å³

Cell a

6.7537

Cell b

6.8026

Cell c

6.7367

α Angle

69.69

β Angle

89.86

γ Angle

89.51

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
14.02	6.3178	8.7	(0,0,1)
15.95	5.5555	2.0	(0,1,1)
19.06	4.6567	3.6	(1,1,0)
19.22	4.6186	3.3	(1,-1,0)
19.23	4.6149	3.5	(1,0,-1)
19.24	4.6125	3.3	(1,0,1)
26.50	3.3640	31.4	(1,1,-1)
26.62	3.3486	31.5	(1,-1,1)
27.97	3.1897	2.0	(0,2,0)
28.25	3.1589	37.1	(0,0,2)
29.64	3.0141	29.8	(1,2,1)
29.84	2.9947	40.7	(2,1,0)
29.84	2.9940	33.0	(1,-2,-1)
29.89	2.9890	18.1	(1,1,2)
29.98	2.9802	16.7	(1,-1,-2)
30.00	2.9787	9.0	(2,0,-1)
30.01	2.9774	10.3	(2,0,1)
30.04	2.9743	39.6	(2,-1,0)
30.90	2.8942	6.2	(2,1,1)
30.91	2.8934	10.9	(1,2,0)
31.09	2.8770	8.1	(2,-1,-1)
31.11	2.8751	10.2	(1,-2,0)
31.25	2.8619	6.6	(1,0,-2)
31.27	2.8608	5.5	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.76784

eV/atom

Energy/atom

-17.80631

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8063

eV/atom

Volume/atom

16.12

Å³

c/a Ratio

0.9975

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0899

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0686

J/mol·K

Ω Parameter

1.0354

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2995

smaller = more stable mixing

VEC

4.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.152

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8736

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295971

Reference Citation

The crystal structure and related material properties of Y4Si8Tc5Ru were obtained from the Materials Project database (MP-ID: mp-3295971, 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_Y4Si8Tc5Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75373000
_cell_length_b   6.80258749
_cell_length_c   6.73667321
_cell_angle_alpha   69.68905770
_cell_angle_beta   89.85655650
_cell_angle_gamma   89.50786779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Si8Tc5Ru
_chemical_formula_sum   'Y4 Si8 Tc5 Ru1'
_cell_volume   290.24714495
_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
  Y  Y0  1  0.17325092  0.94341050  0.19135316  1.0
  Y  Y1  1  0.33260889  0.43721020  0.19295680  1.0
  Y  Y2  1  0.83469315  0.06233965  0.80754332  1.0
  Y  Y3  1  0.67218585  0.55733024  0.80898551  1.0
  Si  Si4  1  0.56754335  0.10567054  0.11451991  1.0
  Si  Si5  1  0.34859554  0.62341219  0.52769734  1.0
  Si  Si6  1  0.84803925  0.87697376  0.46823398  1.0
  Si  Si7  1  0.06131763  0.38904480  0.89197413  1.0
  Si  Si8  1  0.13623188  0.13345686  0.50785011  1.0
  Si  Si9  1  0.63752450  0.36800588  0.49273399  1.0
  Si  Si10  1  0.94916357  0.63057339  0.10182899  1.0
  Si  Si11  1  0.45166174  0.87250003  0.89812350  1.0
  Tc  Tc12  1  0.85009958  0.25954621  0.24605704  1.0
  Tc  Tc13  1  0.35157080  0.24300384  0.75509933  1.0
  Tc  Tc14  1  0.14690890  0.77313237  0.76564167  1.0
  Tc  Tc15  1  0.49937192  0.98847780  0.49945570  1.0
  Tc  Tc16  1  0.00046907  0.51366439  0.49985813  1.0
  Ru  Ru17  1  0.63876045  0.72224937  0.23008740  1.0

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