Zr2GaFe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1102059 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2GaFe3

MP-ID

mp-1102059

Elements

Sites

Density

7.7411

g/cm³

Volume

180.06

Å³

Cell a

5.0321

Cell b

5.0321

Cell c

8.2109

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
35.69	2.5161	59.8	(2,-1,-1,0)
38.85	2.3178	100.0	(1,0,-1,3)
41.44	2.1790	7.4	(2,0,-2,0)
41.44	2.1790	3.7	(0,2,-2,0)
42.12	2.1452	40.9	(2,-1,-1,2)
42.12	2.1452	81.8	(1,1,-2,2)
42.94	2.1061	81.1	(2,0,-2,1)
44.12	2.0527	14.8	(0,0,0,4)
47.22	1.9247	12.4	(2,0,-2,2)
49.06	1.8570	12.3	(1,0,-1,4)
60.22	1.5367	4.9	(1,0,-1,5)
60.57	1.5287	1.2	(3,-1,-2,2)
64.11	1.4526	7.0	(3,0,-3,0)
64.11	1.4526	3.5	(0,3,-3,0)
66.22	1.4113	34.2	(3,-1,-2,3)
68.52	1.3694	27.3	(3,0,-3,2)
68.57	1.3685	4.0	(0,0,0,6)
72.01	1.3114	29.4	(2,0,-2,5)
72.38	1.3056	5.5	(1,0,-1,6)
73.75	1.2847	6.6	(3,-1,-2,4)
73.75	1.2847	3.3	(1,2,-3,4)
75.58	1.2580	9.3	(4,-2,-2,0)
75.58	1.2580	18.6	(2,2,-4,0)
83.04	1.1630	5.1	(3,-1,-2,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.38427

eV/atom

Energy/atom

-7.97319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.9732

eV/atom

Volume/atom

15.01

Å³

c/a Ratio

1.6317

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2026

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.040000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.7506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2335

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (2)

aaaejcbh aaaezors

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102059

Reference Citation

The crystal structure and related material properties of Zr2GaFe3 were obtained from the Materials Project database (MP-ID: mp-1102059, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr2GaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03209400
_cell_length_b   5.03209379
_cell_length_c   8.21093900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000136
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaFe3
_chemical_formula_sum   'Zr4 Ga2 Fe6'
_cell_volume   180.06152501
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.43446400  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.56553600  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.93446400  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.06553600  1.0
  Ga  Ga4  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.82768800  0.17231200  0.25000000  1.0
  Fe  Fe7  1  0.82768800  0.65537600  0.25000000  1.0
  Fe  Fe8  1  0.34462400  0.17231200  0.25000000  1.0
  Fe  Fe9  1  0.17231200  0.82768800  0.75000000  1.0
  Fe  Fe10  1  0.17231200  0.34462400  0.75000000  1.0
  Fe  Fe11  1  0.65537600  0.82768800  0.75000000  1.0

Get direct link