Zr6Al2Fe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11038 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr6Al2Fe

MP-ID

mp-11038

Elements

Sites

Density

6.0278

g/cm³

Volume

181.03

Å³

Cell a

7.9445

Cell b

7.9448

Cell c

3.3119

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

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
12.87	6.8804	19.6	(0,1,-1,0)
12.87	6.8802	19.6	(1,-1,0,0)
12.87	6.8802	19.6	(1,0,-1,0)
22.38	3.9724	11.1	(1,-2,1,0)
22.38	3.9723	11.1	(1,1,-2,0)
22.38	3.9722	11.1	(2,-1,-1,0)
25.90	3.4402	5.8	(0,2,-2,0)
25.90	3.4401	5.8	(2,-2,0,0)
25.90	3.4401	5.8	(2,0,-2,0)
29.94	2.9842	4.5	(0,1,-1,1)
29.94	2.9842	4.5	(1,-1,0,1)
29.94	2.9841	4.5	(1,0,-1,1)
34.49	2.6006	36.8	(1,-3,2,0)
34.49	2.6005	36.8	(1,2,-3,0)
34.49	2.6005	36.8	(2,-3,1,0)
34.49	2.6005	36.8	(2,1,-3,0)
34.49	2.6005	36.8	(3,-2,-1,0)
34.49	2.6004	36.8	(3,-1,-2,0)
35.28	2.5438	100.0	(1,-2,1,1)
35.28	2.5438	100.0	(1,1,-2,1)
35.28	2.5437	100.0	(2,-1,-1,1)
37.70	2.3859	59.8	(0,2,-2,1)
37.70	2.3859	59.8	(2,-2,0,1)
37.70	2.3859	59.8	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.30235

eV/atom

Energy/atom

-7.77428

eV/atom

Energy above Hull

0.0098

eV/atom

Uncorrected Energy

-18.5350

eV/atom

Volume/atom

20.11

Å³

c/a Ratio

0.4169

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0019

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

101.192

GPa

G_VRH

46.350

GPa

Young's Modulus E

120.632

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.183

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.003

Lame λ

70.292

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

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

0.3730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1770

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnchb aaadsqmv aaaemevv aaaeubaw aaafiyea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11038

Reference Citation

The crystal structure and related material properties of Zr6Al2Fe were obtained from the Materials Project database (MP-ID: mp-11038, 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_Zr6Al2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94446977
_cell_length_b   7.94477041
_cell_length_c   3.31188091
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99951535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Al2Fe
_chemical_formula_sum   'Zr6 Al2 Fe1'
_cell_volume   181.03132610
_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  0.60143883  -0.00000252  0.00000000  1.0
  Zr  Zr1  1  0.39855521  0.39855824  0.00000000  1.0
  Zr  Zr2  1  0.00000276  0.60144153  -0.00000000  1.0
  Zr  Zr3  1  0.00000692  0.24808437  0.50000000  1.0
  Zr  Zr4  1  0.75192445  0.75192232  0.50000000  1.0
  Zr  Zr5  1  0.24807786  0.00000528  0.50000000  1.0
  Al  Al6  1  0.33334567  0.66668734  0.50000000  1.0
  Al  Al7  1  0.66664435  0.33330404  0.50000000  1.0
  Fe  Fe8  1  0.00000494  0.99999839  0.00000000  1.0

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