Y3Al3NiGe2

高熵材料 HEA

MP-ID: mp-10209 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Y3Al3NiGe2

MP-ID

mp-10209

Elements

Sites

Density

5.2868

g/cm³

Volume

173.27

Å³

Cell a

6.9325

Cell b

6.9325

Cell c

4.1629

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.76	6.0038	4.1	(1,0,-1,0)
21.34	4.1629	6.7	(0,0,0,1)
25.70	3.4663	20.4	(2,-1,-1,0)
25.70	3.4663	10.2	(1,-2,1,0)
26.05	3.4210	4.8	(1,0,-1,1)
29.76	3.0019	7.5	(2,0,-2,0)
29.76	3.0019	3.7	(2,-2,0,0)
33.65	2.6638	100.0	(2,-1,-1,1)
36.92	2.4349	29.6	(2,0,-2,1)
36.92	2.4349	59.3	(2,-2,0,1)
39.72	2.2692	8.6	(3,-1,-2,0)
39.72	2.2692	8.6	(3,-2,-1,0)
39.72	2.2692	8.6	(2,-3,1,0)
43.48	2.0815	29.3	(0,0,0,2)
45.31	2.0013	10.1	(3,0,-3,0)
45.31	2.0013	20.2	(3,-3,0,0)
45.53	1.9924	8.7	(3,-1,-2,1)
45.53	1.9924	8.7	(3,-2,-1,1)
45.53	1.9924	8.7	(2,-3,1,1)
51.19	1.7845	3.0	(1,1,-2,2)
51.19	1.7845	6.0	(2,-1,-1,2)
52.82	1.7331	5.3	(4,-2,-2,0)
52.82	1.7331	2.7	(2,-4,2,0)
53.58	1.7105	1.3	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.73456

eV/atom

Energy/atom

-5.82235

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2365

eV/atom

Volume/atom

19.25

Å³

c/a Ratio

0.6005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3102

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.575

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadncll aaadsxqk aaaeuces aaafiwiw aaagjrkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10209

Reference Citation

The crystal structure and related material properties of Y3Al3NiGe2 were obtained from the Materials Project database (MP-ID: mp-10209, 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_Y3Al3NiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93253817
_cell_length_b   6.93253617
_cell_length_c   4.16290818
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Al3NiGe2
_chemical_formula_sum   'Y3 Al3 Ni1 Ge2'
_cell_volume   173.26543578
_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  1.00000000  0.59651946  -0.00000000  1.0
  Y  Y1  1  0.40348017  0.40348019  0.00000000  1.0
  Y  Y2  1  0.59651983  0.00000002  0.00000000  1.0
  Al  Al3  1  0.22642631  0.00000041  0.50000000  1.0
  Al  Al4  1  0.77357369  0.77357411  0.50000000  1.0
  Al  Al5  1  -0.00000000  0.22642629  0.50000000  1.0
  Ni  Ni6  1  -0.00000000  0.00000105  0.00000000  1.0
  Ge  Ge7  1  0.66666414  0.33333081  0.50000000  1.0
  Ge  Ge8  1  0.33333586  0.66666766  0.50000000  1.0

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