Zr2Co12P7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972631 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Zr2Co12P7

MP-ID

mp-972631

Elements

Sites

Density

7.6649

g/cm³

Volume

239.71

Å³

Cell a

8.8392

Cell b

8.8392

Cell c

3.5426

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
27.75	3.2150	2.2	(0,1,-1,1)
27.75	3.2150	2.2	(1,0,-1,1)
27.75	3.2150	2.2	(1,-1,0,1)
30.91	2.8933	5.9	(1,2,-3,0)
30.91	2.8933	5.9	(2,-3,1,0)
30.91	2.8933	5.9	(3,-1,-2,0)
32.39	2.7642	4.6	(1,1,-2,1)
32.39	2.7642	2.3	(2,-1,-1,1)
34.50	2.5999	1.3	(2,0,-2,1)
35.17	2.5517	3.9	(0,3,-3,0)
35.17	2.5517	3.9	(3,0,-3,0)
35.17	2.5517	3.9	(3,-3,0,0)
40.24	2.2409	100.0	(1,2,-3,1)
40.24	2.2409	17.5	(2,1,-3,1)
40.24	2.2409	82.5	(2,-3,1,1)
40.24	2.2409	100.0	(3,-1,-2,1)
40.84	2.2098	7.0	(2,2,-4,0)
40.84	2.2098	7.0	(2,-4,2,0)
40.84	2.2098	7.0	(4,-2,-2,0)
42.58	2.1231	2.1	(1,3,-4,0)
42.58	2.1231	3.4	(1,-4,3,0)
42.58	2.1231	3.4	(3,1,-4,0)
42.58	2.1231	2.1	(3,-4,1,0)
42.58	2.1231	2.1	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.77299

eV/atom

Energy/atom

-7.46846

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4653

eV/atom

Volume/atom

11.41

Å³

c/a Ratio

0.4008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1969

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5651

J/mol·K

Ω Parameter

1.1106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.144%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2413

smaller = more stable mixing

VEC

7.190

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8282

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.742

Family

Co-based Alloy

Matrix Element

Co · 0.571

Related Tasks

Related computation task IDs (5)

aaadnnzy aaadresu aaaetohk aaafwvhh aaafzypy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972631

Reference Citation

The crystal structure and related material properties of Zr2Co12P7 were obtained from the Materials Project database (MP-ID: mp-972631, 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_Zr2Co12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83917346
_cell_length_b   8.83921620
_cell_length_c   3.54261168
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99982304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Co12P7
_chemical_formula_sum   'Zr2 Co12 P7'
_cell_volume   239.70680821
_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  0.33334463  0.66665980  -0.00000000  1.0
  Zr  Zr1  1  0.66668406  0.33334955  0.50000000  1.0
  Co  Co2  1  0.43614428  0.06250358  -0.00000000  1.0
  Co  Co3  1  0.93750057  0.37363391  -0.00000000  1.0
  Co  Co4  1  0.62636987  0.56387256  -0.00000000  1.0
  Co  Co5  1  0.38405446  0.43650131  0.50000000  1.0
  Co  Co6  1  0.56350998  0.94755835  0.50000000  1.0
  Co  Co7  1  0.05243668  0.61593875  0.50000000  1.0
  Co  Co8  1  0.15504178  0.27484114  -0.00000000  1.0
  Co  Co9  1  0.72515516  0.88021111  -0.00000000  1.0
  Co  Co10  1  0.11977941  0.84494190  0.00000000  1.0
  Co  Co11  1  0.23324547  0.10124141  0.50000000  1.0
  Co  Co12  1  0.89875518  0.13200698  0.50000000  1.0
  Co  Co13  1  0.86798397  0.76674826  0.50000000  1.0
  P  P14  1  0.11645371  0.40784989  0.50000000  1.0
  P  P15  1  0.59215469  0.70861579  0.50000000  1.0
  P  P16  1  0.29138314  0.88352744  0.50000000  1.0
  P  P17  1  -0.00000376  -0.00000114  0.00000000  1.0
  P  P18  1  0.41083844  0.29489777  -0.00000000  1.0
  P  P19  1  0.70510697  0.11594170  -0.00000000  1.0
  P  P20  1  0.88406129  0.58916194  -0.00000000  1.0

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