YbAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078733 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YbAlNi

MP-ID

mp-1078733

Elements

Sites

Density

8.3734

g/cm³

Volume

153.92

Å³

Cell a

3.8393

Cell b

6.8039

Cell c

6.8039

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
15.04	5.8923	15.7	(0,1,-1,0)
23.17	3.8393	31.3	(1,0,-1,0)
26.20	3.4019	39.5	(0,1,-1,1)
30.34	2.9462	35.9	(0,2,-2,0)
35.25	2.5462	100.0	(1,1,-2,1)
38.52	2.3373	95.8	(1,2,-3,0)
40.50	2.2271	31.5	(0,2,-2,1)
46.22	1.9641	16.9	(0,3,-3,0)
47.18	1.9264	17.9	(1,2,-3,1)
47.36	1.9196	22.3	(2,0,-2,0)
49.97	1.8252	1.6	(2,1,-3,0)
52.32	1.7486	1.6	(1,3,-4,0)
53.90	1.7010	6.5	(0,2,-2,2)
54.92	1.6718	10.7	(2,1,-3,1)
56.29	1.6342	26.2	(0,3,-3,1)
57.28	1.6084	12.2	(2,2,-4,0)
59.43	1.5552	1.5	(1,4,-5,-2)
61.69	1.5037	37.2	(1,3,-4,1)
64.04	1.4540	16.4	(2,2,-4,1)
68.33	1.3728	10.1	(2,3,-5,0)
69.54	1.3518	1.1	(0,3,-3,2)
69.54	1.3518	2.1	(0,5,-5,-2)
73.68	1.2858	2.1	(0,4,-4,1)
74.08	1.2798	1.4	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.65690

eV/atom

Energy/atom

-19.07130

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0713

eV/atom

Volume/atom

17.10

Å³

c/a Ratio

1.7722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1703

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3344

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadnelo aaadsxcf aaaetzjx aaafiybs aaahbaeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078733

Reference Citation

The crystal structure and related material properties of YbAlNi were obtained from the Materials Project database (MP-ID: mp-1078733, 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_YbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83926554
_cell_length_b   6.80387293
_cell_length_c   6.80387293
_cell_angle_alpha   119.99999553
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbAlNi
_chemical_formula_sum   'Yb3 Al3 Ni3'
_cell_volume   153.91863023
_cell_formula_units_Z   3
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
  Yb  Yb0  1  0.50000000  0.58396972  0.58396972  1.0
  Yb  Yb1  1  0.50000000  1.00000000  0.41603028  1.0
  Yb  Yb2  1  0.50000000  0.41603028  1.00000000  1.0
  Al  Al3  1  0.00000000  0.23654351  0.23654351  1.0
  Al  Al4  1  0.00000000  1.00000000  0.76345649  1.0
  Al  Al5  1  0.00000000  0.76345649  1.00000000  1.0
  Ni  Ni6  1  0.00000000  0.66666700  0.33333300  1.0
  Ni  Ni7  1  0.00000000  0.33333300  0.66666700  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.00000000  1.0

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