HfNb5Zn7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203083 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

HfNb5Zn7

MP-ID

mp-3203083

Elements

Sites

Density

8.8991

g/cm³

Volume

205.42

Å³

Cell a

5.0772

Cell b

5.0772

Cell c

9.6574

α Angle

74.76

β Angle

74.76

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
9.61	9.2017	10.1	(0,0,1)
19.29	4.6009	2.0	(0,0,2)
20.45	4.3422	5.6	(1,0,0)
21.21	4.1895	3.6	(1,1,0)
21.21	4.1895	1.8	(1,0,1)
24.00	3.7083	3.5	(0,1,-1)
24.00	3.7083	1.7	(1,0,-1)
25.90	3.4395	4.6	(1,1,-1)
29.11	3.0673	4.0	(0,0,3)
30.45	2.9358	2.0	(0,1,-2)
33.00	2.7145	4.5	(1,1,-2)
35.36	2.5386	34.5	(1,2,1)
35.36	2.5386	69.0	(2,1,1)
36.72	2.4472	15.9	(2,1,0)
38.51	2.3380	27.8	(0,1,-3)
38.51	2.3380	55.6	(1,1,4)
39.16	2.3004	21.4	(0,0,4)
40.59	2.2227	50.0	(1,2,-1)
40.59	2.2227	100.0	(2,1,-1)
41.19	2.1915	27.0	(2,2,1)
41.19	2.1915	13.5	(2,0,1)
41.43	2.1796	82.9	(1,0,4)
41.60	2.1711	6.5	(0,2,0)
41.60	2.1711	3.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.22159

eV/atom

Energy/atom

-18.00589

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0059

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.9021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

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

Zn · 0.538

Element Family

3d-TM

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8981

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4671

J/mol·K

Ω Parameter

8.0564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0909

smaller = more stable mixing

VEC

8.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.505

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8175

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.735

Family

Zn-based Alloy

Matrix Element

Zn · 0.538

Related Tasks

Related computation task IDs (1)

aaahaghn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203083

Reference Citation

The crystal structure and related material properties of HfNb5Zn7 were obtained from the Materials Project database (MP-ID: mp-3203083, 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_HfNb5Zn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07717986
_cell_length_b   5.07718099
_cell_length_c   9.65735863
_cell_angle_alpha   74.75981756
_cell_angle_beta   74.75981197
_cell_angle_gamma   59.99999254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb5Zn7
_chemical_formula_sum   'Hf1 Nb5 Zn7'
_cell_volume   205.42139142
_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
  Hf  Hf0  1  0.83441541  0.83441541  0.49675577  1.0
  Nb  Nb1  1  0.16541939  0.16541939  0.50373983  1.0
  Nb  Nb2  1  0.64915291  0.64915291  0.05254027  1.0
  Nb  Nb3  1  0.35162807  0.35162807  0.94511578  1.0
  Nb  Nb4  1  0.54512748  0.54512748  0.36461755  1.0
  Nb  Nb5  1  0.45486369  0.45486369  0.63540792  1.0
  Zn  Zn6  1  0.99955155  0.99955155  0.00134535  1.0
  Zn  Zn7  1  0.90555164  0.90555164  0.77797723  1.0
  Zn  Zn8  1  0.41091749  0.90555164  0.77797723  1.0
  Zn  Zn9  1  0.90555164  0.41091749  0.77797723  1.0
  Zn  Zn10  1  0.09625972  0.09625972  0.22218128  1.0
  Zn  Zn11  1  0.58530028  0.09625972  0.22218128  1.0
  Zn  Zn12  1  0.09625972  0.58530028  0.22218128  1.0

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