Zr6Ga2Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080526 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr6Ga2Fe

MP-ID

mp-1080526

Elements

Sites

Density

6.8955

g/cm³

Volume

178.84

Å³

Cell a

7.8466

Cell b

7.8466

Cell c

3.3540

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
13.03	6.7954	1.8	(1,-1,0,0)
26.23	3.3977	1.7	(2,-2,0,0)
26.58	3.3540	2.5	(0,0,0,1)
34.93	2.5684	36.5	(2,-3,1,0)
34.93	2.5684	18.3	(3,-2,-1,0)
34.93	2.5684	54.8	(3,-1,-2,0)
35.20	2.5494	50.0	(1,-2,1,1)
35.20	2.5494	100.0	(2,-1,-1,1)
37.69	2.3869	38.1	(2,-2,0,1)
37.69	2.3869	76.3	(2,0,-2,1)
39.80	2.2651	21.6	(3,-3,0,0)
39.80	2.2651	21.6	(0,3,-3,0)
39.80	2.2651	21.6	(3,0,-3,0)
44.43	2.0392	15.1	(2,-3,1,1)
44.43	2.0392	22.6	(3,-1,-2,1)
44.43	2.0392	7.5	(2,1,-3,1)
46.28	1.9617	1.8	(2,-4,2,0)
46.28	1.9617	1.8	(4,-2,-2,0)
46.28	1.9617	1.8	(2,2,-4,0)
48.29	1.8847	2.7	(3,-4,1,0)
48.29	1.8847	5.4	(4,-3,-1,0)
48.29	1.8847	2.7	(1,3,-4,0)
48.29	1.8847	5.4	(4,-1,-3,0)
53.97	1.6988	4.1	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

-0.36847

eV/atom

Energy/atom

-7.68096

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6660

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

0.4275

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4452

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.6621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2295

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.770

Family

Zr-based Alloy

Matrix Element

Zr · 0.667

Related Tasks

Related computation task IDs (5)

aaadnciy aaadslni aaaemidt aaaeucxc aaafskkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080526

Reference Citation

The crystal structure and related material properties of Zr6Ga2Fe were obtained from the Materials Project database (MP-ID: mp-1080526, 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_Zr6Ga2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84660408
_cell_length_b   7.84660741
_cell_length_c   3.35401696
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Ga2Fe
_chemical_formula_sum   'Zr6 Ga2 Fe1'
_cell_volume   178.83785475
_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  0.24939128  0.00000100  0.50000000  1.0
  Zr  Zr1  1  -0.00000000  0.24938928  0.50000000  1.0
  Zr  Zr2  1  0.75060872  0.75060972  0.50000000  1.0
  Zr  Zr3  1  0.59746103  0.99999900  0.00000000  1.0
  Zr  Zr4  1  -0.00000000  0.59746203  0.00000000  1.0
  Zr  Zr5  1  0.40253897  0.40253897  -0.00000000  1.0
  Ga  Ga6  1  0.33333400  0.66666800  0.50000000  1.0
  Ga  Ga7  1  0.66666600  0.33333200  0.50000000  1.0
  Fe  Fe8  1  -0.00000000  -0.00000000  0.00000000  1.0

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