Y3Al19Ni5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642428 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Y3Al19Ni5

MP-ID

mp-642428

Elements

Sites

Density

3.9598

g/cm³

Volume

899.79

Å³

Cell a

8.2902

Cell b

8.2902

Cell c

27.2633

α Angle

90.00

β Angle

90.00

γ Angle

151.30

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
6.48	13.6316	9.1	(0,0,2)
11.02	8.0315	2.6	(1,-1,0)
11.49	7.7042	3.9	(1,-1,1)
12.79	6.9198	7.3	(1,-1,2)
14.72	6.0181	9.9	(1,-1,3)
17.06	5.1967	1.4	(1,-1,4)
19.54	4.5439	15.3	(0,0,6)
19.68	4.5112	1.8	(1,-1,5)
22.14	4.0158	7.3	(2,-2,0)
22.33	3.9811	6.6	(1,0,0)
22.38	3.9729	9.1	(2,-2,1)
22.48	3.9548	18.1	(1,-1,6)
22.57	3.9393	14.8	(1,0,1)
24.23	3.6731	37.3	(2,-2,3)
24.41	3.6465	6.9	(1,0,3)
25.42	3.5044	11.3	(1,-1,7)
25.92	3.4376	19.0	(1,0,4)
26.15	3.4079	4.0	(0,0,8)
27.36	3.2599	2.2	(2,-1,0)
27.56	3.2368	2.7	(2,-1,1)
27.75	3.2153	10.9	(1,0,5)
28.15	3.1705	4.9	(2,-1,2)
29.10	3.0685	20.5	(2,-1,3)
30.39	2.9408	52.8	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.50011

eV/atom

Energy/atom

-4.92952

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-4.9295

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

3.2886

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0261

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.704

Element Family

PostTransition-Noble

Solute Fraction

0.296

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6821

J/mol·K

Ω Parameter

0.3045

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.297%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1828

smaller = more stable mixing

VEC

4.296

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbaxn aaacxlbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642428

Reference Citation

The crystal structure and related material properties of Y3Al19Ni5 were obtained from the Materials Project database (MP-ID: mp-642428, 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_Y3Al19Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29014705
_cell_length_b   8.29014705
_cell_length_c   27.26328900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.30033841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Al19Ni5
_chemical_formula_sum   'Y6 Al38 Ni10'
_cell_volume   899.79056884
_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  0.11234900  0.88765100  0.25000000  1.0
  Y  Y1  1  0.33360300  0.66639700  0.13515900  1.0
  Y  Y2  1  0.88765100  0.11234900  0.75000000  1.0
  Y  Y3  1  0.66639700  0.33360300  0.86484100  1.0
  Y  Y4  1  0.33360300  0.66639700  0.36484100  1.0
  Y  Y5  1  0.66639700  0.33360300  0.63515900  1.0
  Al  Al6  1  0.90638100  0.09361900  0.96340800  1.0
  Al  Al7  1  0.56665300  0.43334700  0.53109100  1.0
  Al  Al8  1  0.43334700  0.56665300  0.46890900  1.0
  Al  Al9  1  0.26549600  0.73450400  0.47100900  1.0
  Al  Al10  1  0.03615400  0.96384600  0.89884100  1.0
  Al  Al11  1  0.92029500  0.07970500  0.20174300  1.0
  Al  Al12  1  0.09361900  0.90638100  0.03659200  1.0
  Al  Al13  1  0.27649400  0.72350600  0.69331300  1.0
  Al  Al14  1  0.46445300  0.53554700  0.67407500  1.0
  Al  Al15  1  0.30600100  0.69399900  0.25000000  1.0
  Al  Al16  1  0.27649400  0.72350600  0.80668700  1.0
  Al  Al17  1  0.29067300  0.70932700  0.58816500  1.0
  Al  Al18  1  0.12931300  0.87068700  0.36453800  1.0
  Al  Al19  1  0.72350600  0.27649400  0.19331300  1.0
  Al  Al20  1  0.96384600  0.03615400  0.39884100  1.0
  Al  Al21  1  0.53554700  0.46445300  0.17407500  1.0
  Al  Al22  1  0.70932700  0.29067300  0.08816500  1.0
  Al  Al23  1  0.07970500  0.92029500  0.79825700  1.0
  Al  Al24  1  0.26549600  0.73450400  0.02899100  1.0
  Al  Al25  1  0.29067300  0.70932700  0.91183500  1.0
  Al  Al26  1  0.73450400  0.26549600  0.97100900  1.0
  Al  Al27  1  0.87068700  0.12931300  0.63546200  1.0
  Al  Al28  1  0.73450400  0.26549600  0.52899100  1.0
  Al  Al29  1  0.70932700  0.29067300  0.41183500  1.0
  Al  Al30  1  0.53554700  0.46445300  0.32592500  1.0
  Al  Al31  1  0.90638100  0.09361900  0.53659200  1.0
  Al  Al32  1  0.72350600  0.27649400  0.30668700  1.0
  Al  Al33  1  0.12931300  0.87068700  0.13546200  1.0
  Al  Al34  1  0.69399900  0.30600100  0.75000000  1.0
  Al  Al35  1  0.07970500  0.92029500  0.70174300  1.0
  Al  Al36  1  0.92029500  0.07970500  0.29825700  1.0
  Al  Al37  1  0.96384600  0.03615400  0.10115900  1.0
  Al  Al38  1  0.87068700  0.12931300  0.86453800  1.0
  Al  Al39  1  0.09361900  0.90638100  0.46340800  1.0
  Al  Al40  1  0.46445300  0.53554700  0.82592500  1.0
  Al  Al41  1  0.43334700  0.56665300  0.03109100  1.0
  Al  Al42  1  0.03615400  0.96384600  0.60115900  1.0
  Al  Al43  1  0.56665300  0.43334700  0.96890900  1.0
  Ni  Ni44  1  0.15845100  0.84154900  0.95807700  1.0
  Ni  Ni45  1  0.44587800  0.55412200  0.91545300  1.0
  Ni  Ni46  1  0.84154900  0.15845100  0.04192300  1.0
  Ni  Ni47  1  0.54528000  0.45472000  0.75000000  1.0
  Ni  Ni48  1  0.44587800  0.55412200  0.58454700  1.0
  Ni  Ni49  1  0.55412200  0.44587800  0.41545300  1.0
  Ni  Ni50  1  0.55412200  0.44587800  0.08454700  1.0
  Ni  Ni51  1  0.45472000  0.54528000  0.25000000  1.0
  Ni  Ni52  1  0.84154900  0.15845100  0.45807700  1.0
  Ni  Ni53  1  0.15845100  0.84154900  0.54192300  1.0

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