YPaCoNi

High-Entropy Materials HEA

MP-ID: mp-3252157 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YPaCoNi

MP-ID

mp-3252157

Elements

Sites

Density

9.3620

g/cm³

Volume

77.61

Å³

Cell a

6.0371

Cell b

6.0371

Cell c

3.7858

α Angle

90.00

β Angle

90.00

γ Angle

145.77

Space Group

Amm2

Point Group

mm2

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
15.36	5.7698	56.4	(1,-1,0)
23.50	3.7858	14.3	(0,0,1)
26.24	3.3959	9.5	(0,1,0)
26.24	3.3959	9.5	(1,0,0)
28.19	3.1652	49.9	(1,-1,1)
31.00	2.8849	47.1	(2,-2,0)
34.36	2.6100	22.7	(1,-2,0)
34.36	2.6100	22.7	(2,-1,0)
35.51	2.5279	100.0	(1,0,1)
39.26	2.2946	7.8	(2,-2,1)
42.05	2.1488	82.2	(2,-1,1)
46.95	1.9355	2.2	(2,-3,0)
46.95	1.9355	2.2	(3,-2,0)
47.26	1.9233	8.4	(3,-3,0)
48.07	1.8929	23.0	(0,0,2)
50.76	1.7986	5.8	(1,-1,2)
51.43	1.7766	18.7	(1,1,0)
53.15	1.7233	26.5	(3,-2,1)
53.44	1.7147	17.6	(3,-3,1)
54.01	1.6979	2.4	(0,2,0)
54.01	1.6979	2.4	(2,0,0)
55.59	1.6534	2.8	(0,1,2)
55.59	1.6534	2.8	(1,0,2)
57.28	1.6083	2.9	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.33802

eV/atom

Energy/atom

-30.93441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9344

eV/atom

Volume/atom

19.40

Å³

c/a Ratio

0.6271

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

Y · 0.250

Element Family

4d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.2317

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.228%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2854

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.694

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdawz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252157

Reference Citation

The crystal structure and related material properties of YPaCoNi were obtained from the Materials Project database (MP-ID: mp-3252157, 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_YPaCoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03708055
_cell_length_b   6.03708103
_cell_length_c   3.78574859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.77116567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPaCoNi
_chemical_formula_sum   'Y1 Pa1 Co1 Ni1'
_cell_volume   77.61182845
_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  0.15046149  0.84953851  0.00000000  1.0
  Pa  Pa1  1  0.88599686  0.11400314  0.50000000  1.0
  Co  Co2  1  0.40362805  0.59637195  0.00000000  1.0
  Ni  Ni3  1  0.55991260  0.44008740  0.50000000  1.0

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