YSiTc4Ge

高熵材料 HEA

MP-ID: mp-3295444 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YSiTc4Ge

MP-ID

mp-3295444

Elements

Sites

Density

8.6014

g/cm³

Volume

224.57

Å³

Cell a

7.3434

Cell b

7.3434

Cell c

4.1646

α Angle

90.00

β Angle

90.00

γ Angle

90.34

Space Group

Cmmm

Point Group

mmm

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
17.02	5.2082	9.3	(1,-1,0)
17.13	5.1770	40.4	(1,1,0)
21.34	4.1646	3.1	(0,0,1)
27.42	3.2526	11.4	(1,-1,1)
27.49	3.2449	14.6	(1,1,1)
32.51	2.7541	5.3	(2,0,1)
34.44	2.6041	8.7	(2,-2,0)
34.65	2.5885	3.8	(2,2,0)
34.74	2.5825	62.8	(2,-1,1)
34.84	2.5749	100.0	(2,1,1)
36.72	2.4478	2.3	(3,0,0)
38.71	2.3264	33.0	(3,-1,0)
38.85	2.3180	53.4	(3,1,0)
40.87	2.2080	99.7	(2,-2,1)
41.06	2.1984	60.0	(2,2,1)
43.46	2.0823	82.8	(0,0,2)
44.35	2.0423	6.5	(3,-2,0)
44.61	2.0310	2.5	(3,2,0)
44.62	2.0310	58.2	(3,-1,1)
44.75	2.0254	56.3	(3,1,1)
47.00	1.9335	1.2	(1,-1,2)
47.04	1.9319	6.1	(1,1,2)
49.66	1.8358	7.8	(4,0,0)
49.96	1.8255	4.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.51932

eV/atom

Energy/atom

-21.49332

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4933

eV/atom

Volume/atom

16.04

Å³

c/a Ratio

0.5671

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.8065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2473

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295444

Reference Citation

The crystal structure and related material properties of YSiTc4Ge were obtained from the Materials Project database (MP-ID: mp-3295444, 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_YSiTc4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34343305
_cell_length_b   7.34343305
_cell_length_c   4.16455421
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.34439135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSiTc4Ge
_chemical_formula_sum   'Y2 Si2 Tc8 Ge2'
_cell_volume   224.57373062
_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
  Y  Y0  1  0.50000000  0.50000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si2  1  0.20679657  0.79320343  0.00000000  1.0
  Si  Si3  1  0.79320343  0.20679657  0.00000000  1.0
  Tc  Tc4  1  0.60049368  0.15201474  0.50000000  1.0
  Tc  Tc5  1  0.39950632  0.84798526  0.50000000  1.0
  Tc  Tc6  1  0.08950798  0.34557549  0.00000000  1.0
  Tc  Tc7  1  0.91049202  0.65442451  0.00000000  1.0
  Tc  Tc8  1  0.15201474  0.60049368  0.50000000  1.0
  Tc  Tc9  1  0.84798526  0.39950632  0.50000000  1.0
  Tc  Tc10  1  0.34557549  0.08950798  0.00000000  1.0
  Tc  Tc11  1  0.65442451  0.91049202  0.00000000  1.0
  Ge  Ge12  1  0.70764094  0.70764094  0.50000000  1.0
  Ge  Ge13  1  0.29235906  0.29235906  0.50000000  1.0

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