ZrGa5Co

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025355 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

ZrGa5Co

MP-ID

mp-1025355

Elements

Sites

Density

7.4746

g/cm³

Volume

110.81

Å³

Cell a

4.1061

Cell b

4.1061

Cell c

6.5723

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 23)

2θ	d (Å)	I	hkl
21.64	4.1061	9.5	(1,0,0)
25.58	3.4823	3.2	(1,0,1)
30.80	2.9034	2.3	(1,1,0)
33.75	2.6558	36.3	(1,1,1)
34.97	2.5657	5.3	(1,0,2)
41.21	2.1908	16.0	(0,0,3)
41.50	2.1758	100.0	(1,1,2)
44.11	2.0530	55.4	(2,0,0)
49.65	1.8363	1.8	(2,1,0)
52.31	1.7488	5.4	(1,1,3)
55.96	1.6431	3.8	(0,0,4)
57.49	1.6030	2.3	(2,1,2)
61.94	1.4980	18.6	(2,0,3)
64.15	1.4517	17.3	(2,2,0)
65.25	1.4300	3.7	(1,1,4)
73.88	1.2828	6.4	(2,0,4)
74.49	1.2738	7.0	(3,1,1)
79.15	1.2101	9.0	(2,2,3)
79.34	1.2076	27.7	(3,1,2)
80.15	1.1975	10.5	(1,1,5)
87.29	1.1170	2.3	(3,1,3)
88.28	1.1070	1.7	(2,0,5)
89.46	1.0954	1.8	(0,0,6)

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Energy Properties

Formation Energy/atom

-0.41544

eV/atom

Energy/atom

-4.81852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7344

eV/atom

Volume/atom

15.83

Å³

c/a Ratio

1.6006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.4395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.254%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1737

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.643

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.714

Related Tasks

Related computation task IDs (5)

aaadoniq aaadulqv aaaelttg aaaesnrx aaafbljn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025355

Reference Citation

The crystal structure and related material properties of ZrGa5Co were obtained from the Materials Project database (MP-ID: mp-1025355, 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_ZrGa5Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10604570
_cell_length_b   4.10604570
_cell_length_c   6.57231027
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa5Co
_chemical_formula_sum   'Zr1 Ga5 Co1'
_cell_volume   110.80659643
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.50000000  0.30543382  1.0
  Ga  Ga2  1  -0.00000000  0.50000000  0.69456618  1.0
  Ga  Ga3  1  0.50000000  0.00000000  0.30543382  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.69456618  1.0
  Ga  Ga5  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co6  1  0.00000000  -0.00000000  0.50000000  1.0

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