Zr6Co16Ni4P13

高熵材料 HEA

MP-ID: mp-3293333 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Zr6Co16Ni4P13

MP-ID

mp-3293333

Elements

Sites

Density

7.5012

g/cm³

Volume

471.01

Å³

Cell a

12.2870

Cell b

12.2870

Cell c

3.6025

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
28.73	3.1076	1.3	(2,-1,-1,1)
29.95	2.9830	1.2	(2,0,-2,1)
30.28	2.9512	2.7	(3,1,-4,0)
30.28	2.9512	5.3	(4,-1,-3,0)
33.39	2.6834	1.6	(3,-1,-2,1)
33.39	2.6834	2.3	(3,-2,-1,1)
33.69	2.6602	2.5	(4,0,-4,0)
35.52	2.5275	2.7	(3,0,-3,1)
36.82	2.4412	6.9	(5,-2,-3,0)
38.52	2.3374	12.6	(4,-2,-2,1)
38.78	2.3220	7.1	(5,-1,-4,0)
39.47	2.2830	100.0	(4,-1,-3,1)
42.23	2.1400	7.7	(4,0,-4,1)
42.48	2.1282	1.8	(5,0,-5,0)
44.85	2.0209	7.5	(5,-2,-3,1)
45.08	2.0109	2.5	(4,2,-6,0)
45.08	2.0109	5.0	(6,-2,-4,0)
46.53	1.9517	3.6	(5,-1,-4,1)
47.58	1.9112	9.8	(6,-1,-5,0)
50.68	1.8013	21.6	(0,0,0,2)
52.09	1.7559	7.3	(6,-2,-4,1)
53.80	1.7039	23.6	(7,-2,-5,0)
54.34	1.6883	3.3	(6,-1,-5,1)
58.67	1.5736	1.2	(7,-3,-4,1)

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Energy Properties

Formation Energy/atom

-0.89268

eV/atom

Energy/atom

-14.05166

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0517

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

0.2932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3742

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.410

Element Family

3d-TM

Solute Fraction

0.590

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2533

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4197

J/mol·K

Ω Parameter

0.5559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2796

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.038

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293333

Reference Citation

The crystal structure and related material properties of Zr6Co16Ni4P13 were obtained from the Materials Project database (MP-ID: mp-3293333, 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_Zr6Co16Ni4P13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28700669
_cell_length_b   12.28700658
_cell_length_c   3.60254079
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999767
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Co16Ni4P13
_chemical_formula_sum   'Zr6 Co16 Ni4 P13'
_cell_volume   471.01174234
_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  0.81068360  0.28563963  0.50000000  1.0
  Zr  Zr1  1  0.71436037  0.52504397  0.50000000  1.0
  Zr  Zr2  1  0.47495603  0.18931640  0.50000000  1.0
  Zr  Zr3  1  0.19464974  0.71877571  0.00000000  1.0
  Zr  Zr4  1  0.28122429  0.47587403  0.00000000  1.0
  Zr  Zr5  1  0.52412597  0.80535026  0.00000000  1.0
  Co  Co6  1  0.41925455  0.97932654  0.00000000  1.0
  Co  Co7  1  0.02067346  0.43992802  0.00000000  1.0
  Co  Co8  1  0.58365166  0.01840915  0.50000000  1.0
  Co  Co9  1  0.56007198  0.58074545  0.00000000  1.0
  Co  Co10  1  0.98159085  0.56524351  0.50000000  1.0
  Co  Co11  1  0.92884258  0.07668430  0.50000000  1.0
  Co  Co12  1  0.14784273  0.07115742  0.50000000  1.0
  Co  Co13  1  0.92331570  0.85215727  0.50000000  1.0
  Co  Co14  1  0.09662280  0.89615906  0.00000000  1.0
  Co  Co15  1  0.79953627  0.90337720  0.00000000  1.0
  Co  Co16  1  0.10384094  0.20046373  0.00000000  1.0
  Co  Co17  1  0.33333300  0.66666700  0.50000000  1.0
  Co  Co18  1  0.67681810  0.74559100  0.50000000  1.0
  Co  Co19  1  0.25440900  0.93122710  0.50000000  1.0
  Co  Co20  1  0.43475649  0.41634834  0.50000000  1.0
  Co  Co21  1  0.06877290  0.32318190  0.50000000  1.0
  Ni  Ni22  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni23  1  0.91880449  0.67512033  0.00000000  1.0
  Ni  Ni24  1  0.32487967  0.24368315  0.00000000  1.0
  Ni  Ni25  1  0.75631685  0.08119551  0.00000000  1.0
  P  P26  1  0.00000000  0.00000000  0.00000000  1.0
  P  P27  1  0.22966421  0.28415270  0.50000000  1.0
  P  P28  1  0.71584730  0.94550951  0.50000000  1.0
  P  P29  1  0.05449049  0.77033579  0.50000000  1.0
  P  P30  1  0.76356182  0.71298047  0.00000000  1.0
  P  P31  1  0.28701953  0.05058036  0.00000000  1.0
  P  P32  1  0.47261896  0.61255458  0.50000000  1.0
  P  P33  1  0.38744542  0.86006439  0.50000000  1.0
  P  P34  1  0.86167645  0.47547989  0.00000000  1.0
  P  P35  1  0.52452011  0.38619655  0.00000000  1.0
  P  P36  1  0.61380345  0.13832355  0.00000000  1.0
  P  P37  1  0.94941964  0.23643818  0.00000000  1.0
  P  P38  1  0.13993561  0.52738104  0.50000000  1.0

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