Zr4Co4SiP3

High-Entropy Materials HEA

MP-ID: mp-3294810 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Zr4Co4SiP3

MP-ID

mp-3294810

Elements

Sites

Density

7.1337

g/cm³

Volume

167.98

Å³

Cell a

3.7182

Cell b

6.3598

Cell c

7.1035

α Angle

90.08

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
18.74	4.7350	1.4	(0,1,1)
25.07	3.5518	2.8	(0,0,2)
27.07	3.2942	45.2	(1,0,1)
28.06	3.1799	30.3	(0,2,0)
28.81	3.0992	1.1	(0,1,2)
30.55	2.9259	5.8	(1,1,-1)
30.57	2.9244	5.3	(1,1,1)
37.21	2.4167	48.9	(1,2,0)
37.76	2.3823	99.8	(1,1,-2)
37.79	2.3806	98.6	(1,1,2)
37.95	2.3707	28.4	(0,2,-2)
38.01	2.3675	29.2	(0,2,2)
39.37	2.2886	98.9	(1,2,-1)
39.40	2.2872	100.0	(1,2,1)
40.64	2.2200	41.0	(0,1,-3)
40.68	2.2180	41.1	(0,1,3)
44.59	2.0322	29.5	(0,3,-1)
44.62	2.0306	27.1	(0,3,1)
45.37	1.9990	5.9	(1,2,-2)
45.41	1.9972	77.6	(1,0,3)
45.42	1.9971	4.7	(1,2,2)
47.71	1.9061	8.0	(1,1,-3)
47.75	1.9049	9.1	(1,1,3)
47.87	1.9004	6.7	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.06875

eV/atom

Energy/atom

-16.04509

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0451

eV/atom

Volume/atom

14.00

Å³

c/a Ratio

1.9105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3377

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.652

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294810

Reference Citation

The crystal structure and related material properties of Zr4Co4SiP3 were obtained from the Materials Project database (MP-ID: mp-3294810, 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_Zr4Co4SiP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71823750
_cell_length_b   6.35981973
_cell_length_c   7.10351437
_cell_angle_alpha   90.07832491
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Co4SiP3
_chemical_formula_sum   'Zr4 Co4 Si1 P3'
_cell_volume   167.97892215
_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  0.25000000  0.01349329  0.31650974  1.0
  Zr  Zr1  1  0.25000000  0.51854132  0.18612927  1.0
  Zr  Zr2  1  0.75000000  0.98640330  0.68641885  1.0
  Zr  Zr3  1  0.75000000  0.48636623  0.81227886  1.0
  Co  Co4  1  0.25000000  0.13546428  0.93570685  1.0
  Co  Co5  1  0.25000000  0.63928094  0.56150447  1.0
  Co  Co6  1  0.75000000  0.85921775  0.05875355  1.0
  Co  Co7  1  0.75000000  0.36142086  0.44139143  1.0
  Si  Si8  1  0.75000000  0.22208015  0.10920546  1.0
  P  P9  1  0.25000000  0.27657135  0.61053210  1.0
  P  P10  1  0.25000000  0.77835439  0.89042061  1.0
  P  P11  1  0.75000000  0.72280713  0.39114981  1.0

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