Zr5Co16(P4W)3

高熵材料 HEA

MP-ID: mp-3293778 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr5Co16(P4W)3

MP-ID

mp-3293778

Elements

Sites

Density

8.7633

g/cm³

Volume

440.04

Å³

Cell a

11.8046

Cell b

11.8046

Cell c

3.6464

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
8.65	10.2231	7.7	(1,0,-1,0)
15.01	5.9023	4.8	(1,1,-2,0)
15.01	5.9023	9.5	(2,-1,-1,0)
17.35	5.1115	14.1	(2,0,-2,0)
23.02	3.8640	5.2	(3,-1,-2,0)
24.41	3.6464	3.3	(0,0,0,1)
25.94	3.4344	4.9	(1,0,-1,1)
28.78	3.1021	7.6	(2,-1,-1,1)
30.10	2.9685	8.4	(2,0,-2,1)
30.29	2.9511	12.5	(4,-2,-2,0)
31.55	2.8354	8.9	(4,-1,-3,0)
33.80	2.6520	2.7	(3,-1,-2,1)
35.11	2.5558	1.8	(4,0,-4,0)
36.08	2.4897	5.2	(3,0,-3,1)
38.38	2.3453	1.7	(3,2,-5,0)
38.38	2.3453	3.4	(5,-2,-3,0)
39.27	2.2940	100.0	(4,-2,-2,1)
40.29	2.2383	53.7	(4,-1,-3,1)
40.43	2.2309	4.1	(4,1,-5,0)
40.43	2.2309	8.2	(5,-1,-4,0)
44.30	2.0446	6.7	(5,0,-5,0)
46.14	1.9674	8.8	(6,-3,-3,0)
47.04	1.9320	2.1	(6,-2,-4,0)
47.80	1.9030	5.1	(4,1,-5,1)

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Energy Properties

Formation Energy/atom

-0.84441

eV/atom

Energy/atom

-17.16732

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1673

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

0.3089

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5648

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

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

1.0338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2979

smaller = more stable mixing

VEC

6.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.523

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293778

Reference Citation

The crystal structure and related material properties of Zr5Co16(P4W)3 were obtained from the Materials Project database (MP-ID: mp-3293778, 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_Zr5Co16(P4W)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.80457224
_cell_length_b   11.80457219
_cell_length_c   3.64635957
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Co16(P4W)3
_chemical_formula_sum   'Zr5 Co16 P12 W3'
_cell_volume   440.03847760
_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
  Zr  Zr0  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr2  1  0.82005898  0.82005898  0.50000000  1.0
  Zr  Zr3  1  0.17994102  1.00000000  0.50000000  1.0
  Zr  Zr4  1  1.00000000  0.17994102  0.50000000  1.0
  Co  Co5  1  0.19508223  0.37530132  0.00000000  1.0
  Co  Co6  1  0.18021910  0.80491777  0.00000000  1.0
  Co  Co7  1  0.81978090  0.62469868  0.00000000  1.0
  Co  Co8  1  0.80491777  0.18021910  0.00000000  1.0
  Co  Co9  1  0.37530132  0.19508223  0.00000000  1.0
  Co  Co10  1  0.12827189  0.48588407  0.50000000  1.0
  Co  Co11  1  0.35761218  0.87172811  0.50000000  1.0
  Co  Co12  1  0.51411593  0.64238782  0.50000000  1.0
  Co  Co13  1  0.64238782  0.51411593  0.50000000  1.0
  Co  Co14  1  0.87172811  0.35761218  0.50000000  1.0
  Co  Co15  1  0.48588407  0.12827189  0.50000000  1.0
  Co  Co16  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co17  1  0.72057988  0.00000000  0.50000000  1.0
  Co  Co18  1  0.00000000  0.72057988  0.50000000  1.0
  Co  Co19  1  0.62469868  0.81978090  0.00000000  1.0
  Co  Co20  1  0.27942012  0.27942012  0.50000000  1.0
  P  P21  1  0.64351563  0.64351563  0.00000000  1.0
  P  P22  1  0.35648437  1.00000000  0.00000000  1.0
  P  P23  1  1.00000000  0.35648437  0.00000000  1.0
  P  P24  1  0.47987243  0.31185650  0.50000000  1.0
  P  P25  1  0.68814350  0.16801592  0.50000000  1.0
  P  P26  1  0.83198408  0.52012757  0.50000000  1.0
  P  P27  1  0.52012757  0.83198408  0.50000000  1.0
  P  P28  1  0.16801592  0.68814350  0.50000000  1.0
  P  P29  1  0.82343763  0.00000000  0.00000000  1.0
  P  P30  1  0.00000000  0.82343763  0.00000000  1.0
  P  P31  1  0.31185650  0.47987243  0.50000000  1.0
  P  P32  1  0.17656237  0.17656237  0.00000000  1.0
  W  W33  1  0.44694190  0.44694190  0.00000000  1.0
  W  W34  1  0.55305810  1.00000000  0.00000000  1.0
  W  W35  1  1.00000000  0.55305810  0.00000000  1.0

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