LaY3(Si4Tc3)2

高熵材料 HEA

MP-ID: mp-3295957 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaY3(Si4Tc3)2

MP-ID

mp-3295957

Elements

Sites

Density

6.5804

g/cm³

Volume

307.44

Å³

Cell a

8.0853

Cell b

5.6231

Cell c

6.9521

α Angle

76.59

β Angle

90.73

γ Angle

90.27

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
10.94	8.0847	3.5	(1,0,0)
13.09	6.7622	15.1	(0,0,1)
16.20	5.4698	1.9	(0,1,0)
16.99	5.2178	18.0	(1,0,-1)
17.20	5.1567	16.0	(1,0,1)
18.35	4.8361	2.3	(0,1,1)
19.61	4.5266	1.5	(1,1,0)
21.31	4.1689	2.9	(1,-1,-1)
21.99	4.0423	2.0	(2,0,0)
23.16	3.8397	1.5	(0,1,-1)
25.54	3.4881	32.8	(2,0,-1)
25.63	3.4759	10.0	(1,1,-1)
25.74	3.4610	7.0	(1,-1,1)
25.81	3.4515	53.9	(2,0,1)
26.36	3.3811	4.3	(0,0,2)
27.41	3.2537	18.5	(2,-1,0)
27.46	3.2481	7.9	(2,1,0)
27.61	3.2303	1.8	(0,1,2)
28.49	3.1327	22.4	(1,0,-2)
28.64	3.1171	42.5	(2,-1,-1)
28.74	3.1061	11.0	(1,0,2)
28.93	3.0862	48.5	(2,1,1)
29.65	3.0127	55.3	(1,-1,-2)
29.91	2.9869	50.6	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.71186

eV/atom

Energy/atom

-18.30428

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3043

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

0.8598

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0137

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

1.1770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.828%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2962

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295957

Reference Citation

The crystal structure and related material properties of LaY3(Si4Tc3)2 were obtained from the Materials Project database (MP-ID: mp-3295957, 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_LaY3(Si4Tc3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08533309
_cell_length_b   5.62306734
_cell_length_c   6.95209917
_cell_angle_alpha   76.59417842
_cell_angle_beta   90.72884028
_cell_angle_gamma   90.26995870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY3(Si4Tc3)2
_chemical_formula_sum   'La1 Y3 Si8 Tc6'
_cell_volume   307.43519636
_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
  La  La0  1  0.56523653  0.06164300  0.25582904  1.0
  Y  Y1  1  0.92971198  0.56336382  0.24792171  1.0
  Y  Y2  1  0.42970246  0.94209696  0.74699587  1.0
  Y  Y3  1  0.06800724  0.43471756  0.75333058  1.0
  Si  Si4  1  0.58894640  0.61832612  0.09980055  1.0
  Si  Si5  1  0.09167479  0.88666361  0.88828130  1.0
  Si  Si6  1  0.41144269  0.39611968  0.88049055  1.0
  Si  Si7  1  0.91494203  0.10798953  0.11371545  1.0
  Si  Si8  1  0.75778063  0.70434798  0.59096014  1.0
  Si  Si9  1  0.24316928  0.76597307  0.41271042  1.0
  Si  Si10  1  0.23956013  0.29677795  0.41313874  1.0
  Si  Si11  1  0.75307336  0.22690159  0.59072871  1.0
  Tc  Tc12  1  0.29365805  0.61227063  0.11432308  1.0
  Tc  Tc13  1  0.79607049  0.88863855  0.87557052  1.0
  Tc  Tc14  1  0.71076877  0.38474589  0.88485515  1.0
  Tc  Tc15  1  0.20961767  0.11355579  0.12214222  1.0
  Tc  Tc16  1  0.49621646  0.49715334  0.51050438  1.0
  Tc  Tc17  1  0.00042004  0.99871392  0.49870260  1.0

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