Zr5Nb5(Sn3B)2

High-Entropy Materials HEA

MP-ID: mp-3292498 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr5Nb5(Sn3B)2

MP-ID

mp-3292498

Elements

Sites

Density

8.0374

g/cm³

Volume

341.83

Å³

Cell a

8.3909

Cell b

8.3909

Cell c

5.6209

α Angle

90.00

β Angle

90.00

γ Angle

120.26

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
12.16	7.2763	5.3	(1,-1,0,0)
12.21	7.2477	10.4	(1,0,-1,0)
26.51	3.3621	9.1	(2,-1,-1,1)
26.58	3.3537	5.7	(1,1,-2,1)
31.84	2.8104	45.2	(0,0,0,2)
32.58	2.7486	20.7	(3,-2,-1,0)
32.63	2.7440	16.9	(3,-1,-2,0)
32.73	2.7363	27.1	(2,1,-3,0)
34.20	2.6217	5.8	(1,-1,0,2)
34.22	2.6203	11.0	(1,0,-1,2)
36.39	2.4692	85.4	(3,-2,-1,1)
36.44	2.4658	41.9	(1,-3,2,1)
36.44	2.4658	41.9	(3,-1,-2,1)
36.52	2.4603	79.9	(2,1,-3,1)
37.07	2.4254	29.5	(3,-3,0,0)
37.22	2.4159	50.9	(3,0,-3,0)
38.56	2.3350	100.0	(2,-1,-1,2)
38.61	2.3321	49.7	(1,1,-2,2)
40.56	2.2241	8.9	(2,-2,0,2)
40.62	2.2208	20.6	(2,0,-2,2)
43.12	2.0977	1.7	(4,-2,-2,0)
44.93	2.0175	5.2	(4,-3,-1,0)
45.05	2.0126	3.6	(1,-4,3,0)
45.05	2.0126	3.6	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.60751

eV/atom

Energy/atom

-22.86246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8625

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

0.6699

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.111

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

0.7956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2759

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfioo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292498

Reference Citation

The crystal structure and related material properties of Zr5Nb5(Sn3B)2 were obtained from the Materials Project database (MP-ID: mp-3292498, 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_Zr5Nb5(Sn3B)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39093087
_cell_length_b   8.39093097
_cell_length_c   5.62084843
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.25964868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Nb5(Sn3B)2
_chemical_formula_sum   'Zr5 Nb5 Sn6 B2'
_cell_volume   341.83030043
_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  0.24010434  0.00273047  0.75000000  1.0
  Zr  Zr1  1  0.00273047  0.24010434  0.75000000  1.0
  Zr  Zr2  1  0.22955839  0.22955839  0.25000000  1.0
  Zr  Zr3  1  0.76267823  0.99748046  0.25000000  1.0
  Zr  Zr4  1  0.99748046  0.76267823  0.25000000  1.0
  Nb  Nb5  1  0.66668756  0.33217194  0.00042751  1.0
  Nb  Nb6  1  0.33217194  0.66668756  0.00042751  1.0
  Nb  Nb7  1  0.33217194  0.66668756  0.49957249  1.0
  Nb  Nb8  1  0.66668756  0.33217194  0.49957249  1.0
  Nb  Nb9  1  0.77281382  0.77281382  0.75000000  1.0
  Sn  Sn10  1  0.41001318  0.41001318  0.75000000  1.0
  Sn  Sn11  1  0.60011456  0.99806068  0.75000000  1.0
  Sn  Sn12  1  0.99806068  0.60011456  0.75000000  1.0
  Sn  Sn13  1  0.59483897  0.59483897  0.25000000  1.0
  Sn  Sn14  1  0.40192549  0.99972130  0.25000000  1.0
  Sn  Sn15  1  0.99972130  0.40192549  0.25000000  1.0
  B  B16  1  0.99612056  0.99612056  0.99140558  1.0
  B  B17  1  0.99612056  0.99612056  0.50859442  1.0

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