YSi3Ni

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10284 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YSi3Ni

MP-ID

mp-10284

Elements

Sites

Density

4.7425

g/cm³

Volume

162.36

Å³

Cell a

3.9162

Cell b

3.9601

Cell c

10.6508

α Angle

90.00

β Angle

100.59

γ Angle

90.00

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
8.45	10.4692	12.6	(0,0,1)
16.94	5.2346	55.6	(0,0,2)
23.11	3.8494	1.5	(1,0,0)
24.03	3.7040	10.1	(0,1,1)
26.09	3.4153	7.0	(1,0,1)
26.09	3.4153	7.0	(1,0,-2)
31.27	2.8603	18.6	(1,0,2)
31.27	2.8603	18.6	(1,0,-3)
32.44	2.7603	18.8	(1,1,0)
34.25	2.6182	68.6	(0,1,3)
34.26	2.6173	7.2	(0,0,4)
34.68	2.5863	100.0	(1,1,1)
34.68	2.5863	100.0	(1,1,-2)
37.85	2.3771	9.6	(1,0,3)
38.84	2.3188	2.8	(1,1,2)
41.35	2.1835	21.3	(0,1,4)
44.45	2.0381	6.8	(1,1,3)
44.45	2.0381	6.8	(1,1,-4)
45.34	2.0002	27.6	(1,0,4)
45.34	2.0002	27.6	(1,0,-5)
45.83	1.9801	46.6	(0,2,0)
46.37	1.9581	45.0	(2,0,-1)
49.20	1.8520	6.9	(0,2,2)
49.23	1.8510	13.1	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.68064

eV/atom

Energy/atom

-6.39368

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4271

eV/atom

Volume/atom

16.24

Å³

c/a Ratio

2.7197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

120.066

GPa

G_VRH

85.329

GPa

Young's Modulus E

206.959

GPa

Poisson Ratio ν

0.213

Pugh Ratio K/G

1.407

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.146

Lame λ

63.180

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2730

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnenk aaadsawa aaaemdsy aaaermjc aaafskmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10284

Reference Citation

The crystal structure and related material properties of YSi3Ni were obtained from the Materials Project database (MP-ID: mp-10284, 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_YSi3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91619474
_cell_length_b   3.96013567
_cell_length_c   10.65076275
_cell_angle_alpha   90.00000000
_cell_angle_beta   100.59383679
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSi3Ni
_chemical_formula_sum   'Y2 Si6 Ni2'
_cell_volume   162.36362860
_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  0.33123766  0.50000000  0.66247532  1.0
  Y  Y1  1  0.66876234  0.50000000  0.33752468  1.0
  Si  Si2  1  0.44383174  -0.00000000  0.88766248  1.0
  Si  Si3  1  0.55616826  -0.00000000  0.11233652  1.0
  Si  Si4  1  0.21752986  -0.00000000  0.43505873  1.0
  Si  Si5  1  0.78247014  0.00000000  0.56494127  1.0
  Si  Si6  1  0.94381545  0.50000000  0.88763090  1.0
  Si  Si7  1  0.05618355  0.50000000  0.11236910  1.0
  Ni  Ni8  1  0.10983114  -0.00000000  0.21966329  1.0
  Ni  Ni9  1  0.89016886  0.00000000  0.78033671  1.0

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