ZrGaCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079246 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrGaCo

MP-ID

mp-1079246

Elements

Sites

Density

7.9023

g/cm³

Volume

138.61

Å³

Cell a

6.9564

Cell b

6.9564

Cell c

3.3076

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
25.61	3.4782	1.8	(2,-1,-1,0)
29.66	3.0122	5.2	(2,0,-2,0)
37.52	2.3968	100.0	(2,-1,-1,1)
39.58	2.2770	46.1	(3,-1,-2,0)
40.51	2.2271	73.9	(2,0,-2,1)
45.15	2.0081	41.5	(3,0,-3,0)
48.54	1.8755	18.6	(3,-1,-2,1)
52.63	1.7391	1.9	(4,-2,-2,0)
54.95	1.6709	12.5	(4,-1,-3,0)
55.57	1.6538	17.9	(0,0,0,2)
60.11	1.5393	4.9	(4,-2,-2,1)
61.58	1.5061	2.2	(4,0,-4,0)
62.25	1.4914	12.9	(4,-1,-3,1)
64.25	1.4497	1.1	(2,0,-2,2)
67.81	1.3821	3.1	(5,-2,-3,0)
68.45	1.3707	2.5	(4,0,-4,1)
70.36	1.3381	16.0	(3,-1,-2,2)
71.81	1.3146	2.7	(5,-1,-4,0)
74.30	1.2766	17.4	(3,0,-3,2)
74.39	1.2752	27.7	(5,-2,-3,1)
78.25	1.2217	2.4	(5,-1,-4,1)
78.25	1.2217	1.2	(5,-4,-1,1)
79.56	1.2049	3.3	(5,0,-5,0)
81.97	1.1754	7.6	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.54517

eV/atom

Energy/atom

-6.78157

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3429

eV/atom

Volume/atom

15.40

Å³

c/a Ratio

0.4755

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3417

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009680

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4690

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.514%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2444

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.256

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkkp aaadsydg aaaemtwk aaaeukrh aaafcpss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079246

Reference Citation

The crystal structure and related material properties of ZrGaCo were obtained from the Materials Project database (MP-ID: mp-1079246, 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_ZrGaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95635683
_cell_length_b   6.95635683
_cell_length_c   3.30755052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaCo
_chemical_formula_sum   'Zr3 Ga3 Co3'
_cell_volume   138.61199961
_cell_formula_units_Z   3
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  0.40258107  0.40258107  0.50000000  1.0
  Zr  Zr1  1  0.59741893  0.00000000  0.50000000  1.0
  Zr  Zr2  1  0.00000000  0.59741893  0.50000000  1.0
  Ga  Ga3  1  0.73661939  0.73661939  0.00000000  1.0
  Ga  Ga4  1  0.26338061  -0.00000000  0.00000000  1.0
  Ga  Ga5  1  -0.00000000  0.26338061  -0.00000000  1.0
  Co  Co6  1  0.66666700  0.33333300  -0.00000000  1.0
  Co  Co7  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co8  1  0.00000000  -0.00000000  0.50000000  1.0

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