Hf5Nb5(CuSn3)2

High-Entropy Materials HEA

MP-ID: mp-3296769 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf5Nb5(CuSn3)2

MP-ID

mp-3296769

Elements

Sites

Density

10.5018

g/cm³

Volume

347.28

Å³

Cell a

8.4182

Cell b

8.4093

Cell c

5.6666

α Angle

90.00

β Angle

90.00

γ Angle

120.04

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.14	7.2878	11.7	(1,0,-1,0)
19.85	4.4735	2.2	(1,0,-1,1)
19.85	4.4717	1.1	(0,1,-1,1)
21.11	4.2091	1.4	(2,-1,-1,0)
21.13	4.2047	7.4	(1,1,-2,0)
24.45	3.6401	1.6	(0,2,-2,0)
26.38	3.3790	4.1	(2,-1,-1,1)
26.40	3.3766	3.6	(1,1,-2,1)
29.14	3.0649	1.4	(2,0,-2,1)
31.58	2.8333	47.7	(0,0,0,2)
32.50	2.7554	11.8	(3,-1,-2,0)
32.52	2.7533	4.6	(2,1,-3,0)
32.54	2.7520	8.7	(1,2,-3,0)
33.95	2.6408	6.7	(1,0,-1,2)
33.95	2.6404	1.1	(0,1,-1,2)
36.25	2.4780	68.0	(3,-1,-2,1)
36.28	2.4764	42.7	(2,1,-3,1)
36.28	2.4764	42.7	(2,-3,1,1)
36.29	2.4755	67.0	(1,2,-3,1)
37.01	2.4293	100.0	(3,0,-3,0)
37.05	2.4267	48.1	(0,3,-3,0)
38.29	2.3504	55.6	(2,-1,-1,2)
38.31	2.3496	62.8	(1,1,-2,2)
38.31	2.3496	62.8	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.35617

eV/atom

Energy/atom

-29.22273

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2227

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

0.6731

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

19.6273

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2707

smaller = more stable mixing

VEC

5.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfowv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296769

Reference Citation

The crystal structure and related material properties of Hf5Nb5(CuSn3)2 were obtained from the Materials Project database (MP-ID: mp-3296769, 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_Hf5Nb5(CuSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41821678
_cell_length_b   8.40929850
_cell_length_c   5.66663772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03508425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Nb5(CuSn3)2
_chemical_formula_sum   'Hf5 Nb5 Cu2 Sn6'
_cell_volume   347.28202730
_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  0.25607750  0.25887389  0.75000000  1.0
  Hf  Hf1  1  0.99720260  0.74112611  0.75000000  1.0
  Hf  Hf2  1  0.99684069  0.26835846  0.25000000  1.0
  Hf  Hf3  1  0.72848223  0.73164154  0.25000000  1.0
  Hf  Hf4  1  0.74552688  1.00000000  0.75000000  1.0
  Nb  Nb5  1  0.33311177  0.66657720  0.00099468  1.0
  Nb  Nb6  1  0.66653557  0.33342280  0.49900532  1.0
  Nb  Nb7  1  0.66653557  0.33342280  0.00099468  1.0
  Nb  Nb8  1  0.33311177  0.66657720  0.49900532  1.0
  Nb  Nb9  1  0.27213230  0.00000000  0.25000000  1.0
  Cu  Cu10  1  0.00542364  0.00000000  0.01996938  1.0
  Cu  Cu11  1  0.00542364  0.00000000  0.48003062  1.0
  Sn  Sn12  1  0.61030517  1.00000000  0.25000000  1.0
  Sn  Sn13  1  0.60713945  0.60794637  0.75000000  1.0
  Sn  Sn14  1  0.99919308  0.39205363  0.75000000  1.0
  Sn  Sn15  1  0.00151554  0.61794822  0.25000000  1.0
  Sn  Sn16  1  0.38356732  0.38205178  0.25000000  1.0
  Sn  Sn17  1  0.39187730  0.00000000  0.75000000  1.0

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