Y5Co16(P4W)3

High-Entropy Materials HEA

MP-ID: mp-3294440 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Y5Co16(P4W)3

MP-ID

mp-3294440

Elements

Sites

Density

8.3626

g/cm³

Volume

458.82

Å³

Cell a

11.9870

Cell b

11.9870

Cell c

3.6872

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
8.52	10.3810	14.1	(1,0,-1,0)
14.78	5.9935	27.0	(2,-1,-1,0)
17.08	5.1905	21.3	(2,0,-2,0)
22.66	3.9237	5.1	(3,-1,-2,0)
22.66	3.9237	2.6	(3,-2,-1,0)
24.14	3.6872	5.1	(0,0,0,1)
25.64	3.4745	6.6	(1,0,-1,1)
28.42	3.1405	13.5	(2,-1,-1,1)
29.72	3.0059	13.8	(2,0,-2,1)
29.81	2.9967	18.3	(4,-2,-2,0)
31.06	2.8792	13.0	(4,-1,-3,0)
33.35	2.6869	3.8	(3,-1,-2,1)
34.56	2.5953	2.0	(4,0,-4,0)
35.58	2.5232	7.0	(3,0,-3,1)
37.77	2.3816	4.0	(5,-2,-3,0)
37.77	2.3816	2.0	(5,-3,-2,0)
38.72	2.3255	50.0	(2,2,-4,1)
38.72	2.3255	100.0	(4,-2,-2,1)
39.72	2.2693	78.4	(4,-1,-3,1)
39.79	2.2653	20.0	(5,-1,-4,0)
43.59	2.0762	10.7	(5,0,-5,0)
45.40	1.9978	16.2	(6,-3,-3,0)
46.28	1.9618	1.8	(6,-2,-4,0)
47.08	1.9302	9.3	(4,1,-5,1)

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Energy Properties

Formation Energy/atom

-0.84418

eV/atom

Energy/atom

-16.82874

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8287

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

0.3076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.8614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3302

smaller = more stable mixing

VEC

6.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.896

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294440

Reference Citation

The crystal structure and related material properties of Y5Co16(P4W)3 were obtained from the Materials Project database (MP-ID: mp-3294440, 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_Y5Co16(P4W)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.98695945
_cell_length_b   11.98695949
_cell_length_c   3.68717804
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Co16(P4W)3
_chemical_formula_sum   'Y5 Co16 P12 W3'
_cell_volume   458.82053801
_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  0.66666700  0.33333300  0.00000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y2  1  0.18489018  0.18489018  0.50000000  1.0
  Y  Y3  1  0.81510982  1.00000000  0.50000000  1.0
  Y  Y4  1  1.00000000  0.81510982  0.50000000  1.0
  Co  Co5  1  0.82358826  0.19909245  0.00000000  1.0
  Co  Co6  1  0.80090755  0.62449682  0.00000000  1.0
  Co  Co7  1  0.37550318  0.17641174  0.00000000  1.0
  Co  Co8  1  0.19909245  0.82358826  0.00000000  1.0
  Co  Co9  1  0.62449682  0.80090755  0.00000000  1.0
  Co  Co10  1  0.17641174  0.37550318  0.00000000  1.0
  Co  Co11  1  0.64422801  0.12718588  0.50000000  1.0
  Co  Co12  1  0.87281412  0.51704313  0.50000000  1.0
  Co  Co13  1  0.48295687  0.35577199  0.50000000  1.0
  Co  Co14  1  0.12718588  0.64422801  0.50000000  1.0
  Co  Co15  1  0.51704313  0.87281412  0.50000000  1.0
  Co  Co16  1  0.35577199  0.48295687  0.50000000  1.0
  Co  Co17  1  0.71846125  0.71846125  0.50000000  1.0
  Co  Co18  1  0.28153875  1.00000000  0.50000000  1.0
  Co  Co19  1  1.00000000  0.28153875  0.50000000  1.0
  Co  Co20  1  0.00000000  0.00000000  0.00000000  1.0
  P  P21  1  0.36031053  0.36031053  0.00000000  1.0
  P  P22  1  0.63968947  0.00000000  0.00000000  1.0
  P  P23  1  0.00000000  0.63968947  0.00000000  1.0
  P  P24  1  0.83438163  0.31371197  0.50000000  1.0
  P  P25  1  0.68628803  0.52066966  0.50000000  1.0
  P  P26  1  0.47933034  0.16561837  0.50000000  1.0
  P  P27  1  0.31371197  0.83438163  0.50000000  1.0
  P  P28  1  0.52066966  0.68628803  0.50000000  1.0
  P  P29  1  0.16561837  0.47933034  0.50000000  1.0
  P  P30  1  0.82219833  0.82219833  0.00000000  1.0
  P  P31  1  0.17780167  0.00000000  0.00000000  1.0
  P  P32  1  0.00000000  0.17780167  0.00000000  1.0
  W  W33  1  0.55367288  0.55367288  0.00000000  1.0
  W  W34  1  0.44632712  1.00000000  0.00000000  1.0
  W  W35  1  1.00000000  0.44632712  0.00000000  1.0

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