Hf3Nb7(ZnSn3)2

High-Entropy Materials HEA

MP-ID: mp-3294634 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf3Nb7(ZnSn3)2

MP-ID

mp-3294634

Elements

Sites

Density

9.7809

g/cm³

Volume

344.45

Å³

Cell a

8.3843

Cell b

8.3843

Cell c

5.6581

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
15.66	5.6581	7.4	(0,0,0,1)
19.89	4.4630	2.0	(1,0,-1,1)
21.19	4.1921	3.2	(1,1,-2,0)
21.19	4.1921	6.4	(2,-1,-1,0)
26.46	3.3683	2.8	(2,-1,-1,1)
29.23	3.0556	1.4	(2,0,-2,1)
31.63	2.8290	31.1	(0,0,0,2)
32.63	2.7444	18.4	(3,-1,-2,0)
34.01	2.6360	2.9	(1,0,-1,2)
36.38	2.4693	73.3	(2,1,-3,1)
36.38	2.4693	73.3	(3,-1,-2,1)
37.15	2.4203	82.5	(3,0,-3,0)
37.15	2.4203	41.2	(3,-3,0,0)
38.39	2.3450	50.0	(1,1,-2,2)
38.39	2.3450	100.0	(2,-1,-1,2)
40.42	2.2315	1.2	(2,0,-2,2)
46.08	1.9698	4.2	(2,1,-3,2)
46.08	1.9698	4.2	(3,-1,-2,2)
46.19	1.9655	2.6	(4,-2,-2,1)
47.95	1.8973	5.6	(1,3,-4,1)
47.95	1.8973	27.8	(4,-1,-3,1)
49.57	1.8391	9.0	(3,0,-3,2)
50.26	1.8153	2.0	(0,4,-4,0)
50.26	1.8153	4.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.32483

eV/atom

Energy/atom

-26.70767

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7077

eV/atom

Volume/atom

19.14

Å³

c/a Ratio

0.6748

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Nb · 0.389

Element Family

4d-TM

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

2.6724

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2297

smaller = more stable mixing

VEC

5.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294634

Reference Citation

The crystal structure and related material properties of Hf3Nb7(ZnSn3)2 were obtained from the Materials Project database (MP-ID: mp-3294634, 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_Hf3Nb7(ZnSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38427700
_cell_length_b   8.38427759
_cell_length_c   5.65806554
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Nb7(ZnSn3)2
_chemical_formula_sum   'Hf3 Nb7 Zn2 Sn6'
_cell_volume   344.45295611
_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  0.26154148  0.26154148  0.25000000  1.0
  Hf  Hf1  1  0.73845852  1.00000000  0.25000000  1.0
  Hf  Hf2  1  1.00000000  0.73845852  0.25000000  1.0
  Nb  Nb3  1  0.66666700  0.33333300  0.00009936  1.0
  Nb  Nb4  1  0.33333300  0.66666700  0.00009936  1.0
  Nb  Nb5  1  0.33333300  0.66666700  0.49990064  1.0
  Nb  Nb6  1  0.66666700  0.33333300  0.49990064  1.0
  Nb  Nb7  1  0.72525788  0.72525788  0.75000000  1.0
  Nb  Nb8  1  0.27474212  0.00000000  0.75000000  1.0
  Nb  Nb9  1  0.00000000  0.27474212  0.75000000  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.98207644  1.0
  Zn  Zn11  1  0.00000000  0.00000000  0.51792356  1.0
  Sn  Sn12  1  0.38438288  0.38438288  0.75000000  1.0
  Sn  Sn13  1  0.61561712  1.00000000  0.75000000  1.0
  Sn  Sn14  1  1.00000000  0.61561712  0.75000000  1.0
  Sn  Sn15  1  0.60901309  0.60901309  0.25000000  1.0
  Sn  Sn16  1  0.39098691  0.00000000  0.25000000  1.0
  Sn  Sn17  1  0.00000000  0.39098691  0.25000000  1.0

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